ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate

C16H18ClN3O2 — CID 140554980

IUPACethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2cc(N)cc(Cl)c2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-14-5-3-11(4-6-14)10-19-15-8-12(17)7-13(18)9-15/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyQAOVZQYOEOUVEO-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.10
Rot. Bonds5

About ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate

ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate (PubChem CID 140554980) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate
PubChem CID140554980
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nameethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2cc(N)cc(Cl)c2)cc1
InChIInChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-14-5-3-11(4-6-14)10-19-15-8-12(17)7-13(18)9-15/h3-9,19H,2,10,18H2,1H3,(H,20,21)
InChIKeyQAOVZQYOEOUVEO-UHFFFAOYSA-N
XLogP4.10
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[(4-bromophenyl)methylamino]phenyl]carbamate
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ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
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ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
CID 134493537
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
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ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
CID 10336571
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
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ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
1-[4-[(3,5-dichloroanilino)methyl]phenyl]ethanone
CID 139706215
ethyl N-[4-[(2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 43703912

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate (CID 140554980) is ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CNc2cc(N)cc(Cl)c2)cc1.
What is the InChIKey of ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate?
The InChIKey is QAOVZQYOEOUVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-2-22-16(21)20-14-5-3-11(4-6-14)10-19-15-8-12(17)7-13(18)9-15/h3-9,19H,2,10,18H2,1H3,(H,20,21).
What are the key properties of ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate?
ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(3-amino-5-chloroanilino)methyl]phenyl]carbamate is sourced from PubChem (CID 140554980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).