tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate

C16H25ClN2O2 — CID 107248269

IUPACtert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
SMILESCc1ccc(CNC(C)CNC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-11-6-7-13(8-14(11)17)10-18-12(2)9-19-15(20)21-16(3,4)5/h6-8,12,18H,9-10H2,1-5H3,(H,19,20)
InChIKeyKGBMPFULUVQNPS-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate

tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate (PubChem CID 107248269) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
PubChem CID107248269
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Nametert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
SMILESCc1ccc(CNC(C)CNC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2O2/c1-11-6-7-13(8-14(11)17)10-18-12(2)9-19-15(20)21-16(3,4)5/h6-8,12,18H,9-10H2,1-5H3,(H,19,20)
InChIKeyKGBMPFULUVQNPS-UHFFFAOYSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
CID 107246957
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
tert-butyl N-[2-[[4-(difluoromethyl)phenyl]methylamino]propyl]carbamate
CID 107248199
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl N-[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]propyl]carbamate
CID 103389676
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate (CID 107248269) is tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate is Cc1ccc(CNC(C)CNC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate?
The InChIKey is KGBMPFULUVQNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-11-6-7-13(8-14(11)17)10-18-12(2)9-19-15(20)21-16(3,4)5/h6-8,12,18H,9-10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate?
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate has a molecular weight of 312.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 107248269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).