2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid

C16H21ClN2O2 — CID 143519113

IUPAC2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid
SMILESO=C(O)N(CCc1ccc(Cl)c(CNC2CC2)c1)C1CC1
InChIInChI=1S/C16H21ClN2O2/c17-15-6-1-11(9-12(15)10-18-13-2-3-13)7-8-19(16(20)21)14-4-5-14/h1,6,9,13-14,18H,2-5,7-8,10H2,(H,20,21)
InChIKeyTXNNNDFOVXWSJD-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid

2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid (PubChem CID 143519113) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid
PubChem CID143519113
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid
SMILESO=C(O)N(CCc1ccc(Cl)c(CNC2CC2)c1)C1CC1
InChIInChI=1S/C16H21ClN2O2/c17-15-6-1-11(9-12(15)10-18-13-2-3-13)7-8-19(16(20)21)14-4-5-14/h1,6,9,13-14,18H,2-5,7-8,10H2,(H,20,21)
InChIKeyTXNNNDFOVXWSJD-UHFFFAOYSA-N
XLogP3.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-(3-aminopropyl)-2-chlorophenyl]methyl]cyclopropanamine
CID 174738442
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl N-methylcarbamate
CID 67148684
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]-N-ethylacetamide
CID 67148598
N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 67148430
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl-methylcarbamic acid
CID 140558957
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid?
The IUPAC name of 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid (CID 143519113) is 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid.
What is the SMILES notation for 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid?
The canonical SMILES for 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid is O=C(O)N(CCc1ccc(Cl)c(CNC2CC2)c1)C1CC1.
What is the InChIKey of 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid?
The InChIKey is TXNNNDFOVXWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-15-6-1-11(9-12(15)10-18-13-2-3-13)7-8-19(16(20)21)14-4-5-14/h1,6,9,13-14,18H,2-5,7-8,10H2,(H,20,21).
What are the key properties of 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid?
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid has a molecular weight of 308.81 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid is sourced from PubChem (CID 143519113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).