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

C18H31N3O2 — CID 130604556

IUPACtert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C(CN)N(C)Cc1ccccc1
InChIInChI=1S/C18H31N3O2/c1-14(12-20-17(22)23-18(2,3)4)16(11-19)21(5)13-15-9-7-6-8-10-15/h6-10,14,16H,11-13,19H2,1-5H3,(H,20,22)
InChIKeyPNFZLBWYNSGXJV-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.61
Rot. Bonds7

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

tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate (PubChem CID 130604556) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
PubChem CID130604556
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)C(CN)N(C)Cc1ccccc1
InChIInChI=1S/C18H31N3O2/c1-14(12-20-17(22)23-18(2,3)4)16(11-19)21(5)13-15-9-7-6-8-10-15/h6-10,14,16H,11-13,19H2,1-5H3,(H,20,22)
InChIKeyPNFZLBWYNSGXJV-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
CID 131008134
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-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
CID 131010587
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butyl]carbamate
CID 130935352
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
CID 86757003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate (CID 130604556) is tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate is CC(CNC(=O)OC(C)(C)C)C(CN)N(C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate?
The InChIKey is PNFZLBWYNSGXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(12-20-17(22)23-18(2,3)4)16(11-19)21(5)13-15-9-7-6-8-10-15/h6-10,14,16H,11-13,19H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate?
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 2.61, 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-[benzyl(methyl)amino]-2-methylbutyl]carbamate is sourced from PubChem (CID 130604556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).