[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene

C24H34N2O2 — CID 142018139

IUPAC[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene
SMILESCCCN(CC1CC1)C[C@@H](OC(N)=O)c1ccccc1.Cc1cccc(C)c1
InChIInChI=1S/C16H24N2O2.C8H10/c1-2-10-18(11-13-8-9-13)12-15(20-16(17)19)14-6-4-3-5-7-14;1-7-4-3-5-8(2)6-7/h3-7,13,15H,2,8-12H2,1H3,(H2,17,19);3-6H,1-2H3/t15-;/m1./s1
InChIKeyPRQNYPINRQRJNE-XFULWGLBSA-N
MW382.55 g/mol
LogP5.25
Rot. Bonds8

About [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene

[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene (PubChem CID 142018139) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene.

Molecular Properties

Compound Name[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene
PubChem CID142018139
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene
SMILESCCCN(CC1CC1)C[C@@H](OC(N)=O)c1ccccc1.Cc1cccc(C)c1
InChIInChI=1S/C16H24N2O2.C8H10/c1-2-10-18(11-13-8-9-13)12-15(20-16(17)19)14-6-4-3-5-7-14;1-7-4-3-5-8(2)6-7/h3-7,13,15H,2,8-12H2,1H3,(H2,17,19);3-6H,1-2H3/t15-;/m1./s1
InChIKeyPRQNYPINRQRJNE-XFULWGLBSA-N
XLogP5.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethanol
CID 2416449
1-(4-aminophenyl)-2-[cyclopropylmethyl(propyl)amino]ethanol
CID 55055537
(2S)-2-amino-N-(cyclopropylmethyl)-2-phenyl-N-propylacetamide
CID 93193539
(2-bromo-1-phenylethyl) carbamate
CID 175141510
N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
N'-(cyclopropylmethyl)-1-(3-fluorophenyl)-N'-propylpropane-1,3-diamine
CID 62643649
1-[cyclopropylmethyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 78782947
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
CID 142934541
(2-amino-1-phenylethyl) carbamate
CID 57066991
4-[cyclopropylmethyl(propyl)amino]butanoic acid
CID 61441614
4-[cyclopropylmethyl(propyl)amino]-3-hydroxybutanoic acid
CID 82770458

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene?
The IUPAC name of [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene (CID 142018139) is [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene.
What is the SMILES notation for [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene?
The canonical SMILES for [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene is CCCN(CC1CC1)C[C@@H](OC(N)=O)c1ccccc1.Cc1cccc(C)c1.
What is the InChIKey of [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene?
The InChIKey is PRQNYPINRQRJNE-XFULWGLBSA-N. The full InChI is InChI=1S/C16H24N2O2.C8H10/c1-2-10-18(11-13-8-9-13)12-15(20-16(17)19)14-6-4-3-5-7-14;1-7-4-3-5-8(2)6-7/h3-7,13,15H,2,8-12H2,1H3,(H2,17,19);3-6H,1-2H3/t15-;/m1./s1.
What are the key properties of [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene?
[(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene has a molecular weight of 382.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[cyclopropylmethyl(propyl)amino]-1-phenylethyl] carbamate;1,3-xylene is sourced from PubChem (CID 142018139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).