1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine

C17H27N3 — CID 79458660

IUPAC1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccccc2CN2CCCC2)C1
InChIInChI=1S/C17H27N3/c18-15-7-5-8-16(12-15)19-17-9-2-1-6-14(17)13-20-10-3-4-11-20/h1-2,6,9,15-16,19H,3-5,7-8,10-13,18H2
InChIKeyQSZVVHYCBYMHJG-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.96
Rot. Bonds4

About 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine

1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine (PubChem CID 79458660) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine
PubChem CID79458660
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccccc2CN2CCCC2)C1
InChIInChI=1S/C17H27N3/c18-15-7-5-8-16(12-15)19-17-9-2-1-6-14(17)13-20-10-3-4-11-20/h1-2,6,9,15-16,19H,3-5,7-8,10-13,18H2
InChIKeyQSZVVHYCBYMHJG-UHFFFAOYSA-N
XLogP2.96
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine (CID 79458660) is 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine is NC1CCCC(Nc2ccccc2CN2CCCC2)C1.
What is the InChIKey of 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine?
The InChIKey is QSZVVHYCBYMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c18-15-7-5-8-16(12-15)19-17-9-2-1-6-14(17)13-20-10-3-4-11-20/h1-2,6,9,15-16,19H,3-5,7-8,10-13,18H2.
What are the key properties of 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine?
1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine has a molecular weight of 273.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).