tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate

C15H21ClN2O2 — CID 107236987

IUPACtert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-17-13(10-4-5-10)11-6-8-12(16)9-7-11/h6-10,13,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyXNMCRJKORCLNAM-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate

tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate (PubChem CID 107236987) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
PubChem CID107236987
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nametert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-17-13(10-4-5-10)11-6-8-12(16)9-7-11/h6-10,13,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyXNMCRJKORCLNAM-UHFFFAOYSA-N
XLogP3.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(4-tert-butylphenyl)-cyclopropylmethyl]amino]carbamate
CID 134538959
tert-butyl N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
CID 124679381
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
CID 107237123
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
methyl 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]propanoate
CID 60666904
tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175975859
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,3-dimethylbutan-2-amine
CID 104827637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate (CID 107236987) is tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate is CC(C)(C)OC(=O)NNC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate?
The InChIKey is XNMCRJKORCLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-17-13(10-4-5-10)11-6-8-12(16)9-7-11/h6-10,13,17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate?
tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate has a molecular weight of 296.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate is sourced from PubChem (CID 107236987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).