1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine

C14H21ClN2 — CID 55015474

IUPAC1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(Cl)cc1)N(C)C1CC1
InChIInChI=1S/C14H21ClN2/c1-3-13(16)14(17(2)12-8-9-12)10-4-6-11(15)7-5-10/h4-7,12-14H,3,8-9,16H2,1-2H3
InChIKeyBEEVRACCKSRPDB-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.21
Rot. Bonds5

About 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine

1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine (PubChem CID 55015474) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
PubChem CID55015474
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(Cl)cc1)N(C)C1CC1
InChIInChI=1S/C14H21ClN2/c1-3-13(16)14(17(2)12-8-9-12)10-4-6-11(15)7-5-10/h4-7,12-14H,3,8-9,16H2,1-2H3
InChIKeyBEEVRACCKSRPDB-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine (CID 55015474) is 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine is CCC(N)C(c1ccc(Cl)cc1)N(C)C1CC1.
What is the InChIKey of 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine?
The InChIKey is BEEVRACCKSRPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-3-13(16)14(17(2)12-8-9-12)10-4-6-11(15)7-5-10/h4-7,12-14H,3,8-9,16H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine?
1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 55015474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).