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

C18H31N3O2 — CID 102729509

IUPACtert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
SMILESCc1ccc(CN(C)C(CN)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-13-7-9-15(10-8-13)12-21(6)16(11-19)14(2)20-17(22)23-18(3,4)5/h7-10,14,16H,11-12,19H2,1-6H3,(H,20,22)
InChIKeyLGMVRYDHFXCKQZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.67
Rot. Bonds6

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

tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate (PubChem CID 102729509) 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-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
PubChem CID102729509
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
SMILESCc1ccc(CN(C)C(CN)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-13-7-9-15(10-8-13)12-21(6)16(11-19)14(2)20-17(22)23-18(3,4)5/h7-10,14,16H,11-12,19H2,1-6H3,(H,20,22)
InChIKeyLGMVRYDHFXCKQZ-UHFFFAOYSA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]butan-2-yl]carbamate
CID 102730358
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
tert-butyl N-[4-amino-3-[benzyl(propyl)amino]butan-2-yl]carbamate
CID 130834870
tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
CID 131010587
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
tert-butyl N-[3-[(4-methylphenyl)methyl]pentan-2-yl]carbamate
CID 177166633
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
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
tert-butyl N-[(2S)-1-[methyl-[(4-methylphenyl)methylsulfonyl]amino]propan-2-yl]carbamate
CID 110315342
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate (CID 102729509) is tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate is Cc1ccc(CN(C)C(CN)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate?
The InChIKey is LGMVRYDHFXCKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-13-7-9-15(10-8-13)12-21(6)16(11-19)14(2)20-17(22)23-18(3,4)5/h7-10,14,16H,11-12,19H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate?
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 2.67, 6 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-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 102729509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).