N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate

C44H56BrN7O4 — CID 158674456

IUPACN-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate
SMILESC[C@H](N)c1cccc(Nc2ccncc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Nc2ccncc2)c1
InChIInChI=1S/C18H23N3O2.C13H18BrNO2.C13H15N3/c1-13(20-17(22)23-18(2,3)4)14-6-5-7-16(12-14)21-15-8-10-19-11-9-15;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-3-2-4-13(9-11)16-12-5-7-15-8-6-12/h5-13H,1-4H3,(H,19,21)(H,20,22);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3,(H,15,16)/t13-;9-;10-/m000/s1
InChIKeyIEINTWWFBVINSO-URTPZHMXSA-N
MW826.88 g/mol
LogP11.29
Rot. Bonds9

About N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate

N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate (PubChem CID 158674456) has the molecular formula C44H56BrN7O4 and a molecular weight of 826.88 g/mol. Its IUPAC name is N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound NameN-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate
PubChem CID158674456
Molecular FormulaC44H56BrN7O4
Molecular Weight826.88 g/mol
Exact Mass825.36
IUPAC NameN-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate
SMILESC[C@H](N)c1cccc(Nc2ccncc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Nc2ccncc2)c1
InChIInChI=1S/C18H23N3O2.C13H18BrNO2.C13H15N3/c1-13(20-17(22)23-18(2,3)4)14-6-5-7-16(12-14)21-15-8-10-19-11-9-15;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-3-2-4-13(9-11)16-12-5-7-15-8-6-12/h5-13H,1-4H3,(H,19,21)(H,20,22);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3,(H,15,16)/t13-;9-;10-/m000/s1
InChIKeyIEINTWWFBVINSO-URTPZHMXSA-N
XLogP11.29
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.88
LogP ≤ 511.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-(6-bromoquinolin-4-yl)-N-[(3S)-piperidin-3-yl]carbamate
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M842S3Vfy3
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tert-butyl N-[4-[[6-bromo-3-(2-methylpropyl)quinolin-4-yl]amino]cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate?
The IUPAC name of N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate (CID 158674456) is N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate?
The canonical SMILES for N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate is C[C@H](N)c1cccc(Nc2ccncc2)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Br)c1.C[C@H](NC(=O)OC(C)(C)C)c1cccc(Nc2ccncc2)c1.
What is the InChIKey of N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate?
The InChIKey is IEINTWWFBVINSO-URTPZHMXSA-N. The full InChI is InChI=1S/C18H23N3O2.C13H18BrNO2.C13H15N3/c1-13(20-17(22)23-18(2,3)4)14-6-5-7-16(12-14)21-15-8-10-19-11-9-15;1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4;1-10(14)11-3-2-4-13(9-11)16-12-5-7-15-8-6-12/h5-13H,1-4H3,(H,19,21)(H,20,22);5-9H,1-4H3,(H,15,16);2-10H,14H2,1H3,(H,15,16)/t13-;9-;10-/m000/s1.
What are the key properties of N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate?
N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate has a molecular weight of 826.88 g/mol, XLogP of 11.29, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 158674456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).