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

C17H27ClN2O2 — CID 107246957

IUPACtert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
SMILESCc1ccc(CNCCC(C)NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2O2/c1-12-6-7-14(10-15(12)18)11-19-9-8-13(2)20-16(21)22-17(3,4)5/h6-7,10,13,19H,8-9,11H2,1-5H3,(H,20,21)
InChIKeyVRDODGVMZXANRI-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.04
Rot. Bonds6

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

tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate (PubChem CID 107246957) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
PubChem CID107246957
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate
SMILESCc1ccc(CNCCC(C)NC(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H27ClN2O2/c1-12-6-7-14(10-15(12)18)11-19-9-8-13(2)20-16(21)22-17(3,4)5/h6-7,10,13,19H,8-9,11H2,1-5H3,(H,20,21)
InChIKeyVRDODGVMZXANRI-UHFFFAOYSA-N
XLogP4.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[4-[(4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809694
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[4-[(3-chloro-2-fluorophenyl)methylamino]butan-2-yl]carbamate
CID 103761939
tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
N-[(3-chloro-4-methylphenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114099433
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]butan-2-yl]carbamate
CID 103845011
N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate (CID 107246957) is tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate is Cc1ccc(CNCCC(C)NC(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is VRDODGVMZXANRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-12-6-7-14(10-15(12)18)11-19-9-8-13(2)20-16(21)22-17(3,4)5/h6-7,10,13,19H,8-9,11H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 326.87 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chloro-4-methylphenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107246957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).