1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine

C16H25ClN2 — CID 55022321

IUPAC1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine
SMILESCCCCN(C1CC1)C(c1ccccc1Cl)C(C)N
InChIInChI=1S/C16H25ClN2/c1-3-4-11-19(13-9-10-13)16(12(2)18)14-7-5-6-8-15(14)17/h5-8,12-13,16H,3-4,9-11,18H2,1-2H3
InChIKeyPSRMGFJZANSUDX-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.99
Rot. Bonds7

About 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine

1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine (PubChem CID 55022321) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine
PubChem CID55022321
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine
SMILESCCCCN(C1CC1)C(c1ccccc1Cl)C(C)N
InChIInChI=1S/C16H25ClN2/c1-3-4-11-19(13-9-10-13)16(12(2)18)14-7-5-6-8-15(14)17/h5-8,12-13,16H,3-4,9-11,18H2,1-2H3
InChIKeyPSRMGFJZANSUDX-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine?
The IUPAC name of 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine (CID 55022321) is 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine.
What is the SMILES notation for 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine?
The canonical SMILES for 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine is CCCCN(C1CC1)C(c1ccccc1Cl)C(C)N.
What is the InChIKey of 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine?
The InChIKey is PSRMGFJZANSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-3-4-11-19(13-9-10-13)16(12(2)18)14-7-5-6-8-15(14)17/h5-8,12-13,16H,3-4,9-11,18H2,1-2H3.
What are the key properties of 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine?
1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine has a molecular weight of 280.84 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-(2-chlorophenyl)-1-N-cyclopropylpropane-1,2-diamine is sourced from PubChem (CID 55022321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).