tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate

C18H21ClN2O2 — CID 110452782

IUPACtert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-8-15(10-13)21-16-9-5-7-14(19)11-16/h4-11,21H,12H2,1-3H3,(H,20,22)
InChIKeyDXPKQQZFYIBXCV-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate

tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate (PubChem CID 110452782) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
PubChem CID110452782
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nametert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-8-15(10-13)21-16-9-5-7-14(19)11-16/h4-11,21H,12H2,1-3H3,(H,20,22)
InChIKeyDXPKQQZFYIBXCV-UHFFFAOYSA-N
XLogP5.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
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tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
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tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
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tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
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tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-(cyclobutylmethylamino)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate (CID 110452782) is tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(Nc2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate?
The InChIKey is DXPKQQZFYIBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-8-15(10-13)21-16-9-5-7-14(19)11-16/h4-11,21H,12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate?
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate has a molecular weight of 332.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate is sourced from PubChem (CID 110452782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).