tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate

C18H31N3O2 — CID 102729680

IUPACtert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
SMILESCc1ccccc1CN(C)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14-8-6-7-9-15(14)13-21(5)16(12-19)10-11-20-17(22)23-18(2,3)4/h6-9,16H,10-13,19H2,1-5H3,(H,20,22)
InChIKeyOSPYDKCPJWFGGB-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate

tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate (PubChem CID 102729680) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
PubChem CID102729680
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
SMILESCc1ccccc1CN(C)C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14-8-6-7-9-15(14)13-21(5)16(12-19)10-11-20-17(22)23-18(2,3)4/h6-9,16H,10-13,19H2,1-5H3,(H,20,22)
InChIKeyOSPYDKCPJWFGGB-UHFFFAOYSA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[4-amino-3-(4-fluoro-N-methylanilino)butyl]carbamate
CID 102729914
tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
CID 102729926
tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
CID 102729699
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720
tert-butyl N-[4-amino-3-[ethyl(pyridin-4-ylmethyl)amino]butyl]carbamate
CID 102729788
tert-butyl N-[4-amino-3-[bis(2-methylpropyl)amino]butyl]carbamate
CID 102729674
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[1-amino-4-(2-hydroxyphenyl)butan-2-yl]carbamate
CID 84730429
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate (CID 102729680) is tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate is Cc1ccccc1CN(C)C(CN)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate?
The InChIKey is OSPYDKCPJWFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14-8-6-7-9-15(14)13-21(5)16(12-19)10-11-20-17(22)23-18(2,3)4/h6-9,16H,10-13,19H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate?
tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate is sourced from PubChem (CID 102729680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).