3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine

C16H25ClN2 — CID 62985090

IUPAC3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
SMILESCC(CCNC1CC1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2/c1-12(10-11-18-16-8-9-16)19(3)13(2)14-4-6-15(17)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3
InChIKeyNHIVIFMALNEJHM-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.86
Rot. Bonds7

About 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine

3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine (PubChem CID 62985090) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
PubChem CID62985090
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
SMILESCC(CCNC1CC1)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN2/c1-12(10-11-18-16-8-9-16)19(3)13(2)14-4-6-15(17)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3
InChIKeyNHIVIFMALNEJHM-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine (CID 62985090) is 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine is CC(CCNC1CC1)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine?
The InChIKey is NHIVIFMALNEJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12(10-11-18-16-8-9-16)19(3)13(2)14-4-6-15(17)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3.
What are the key properties of 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine?
3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine has a molecular weight of 280.84 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 62985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).