(1,4-diaminocyclohexyl)-phenylmethanone

C13H18N2O — CID 141353402

IUPAC(1,4-diaminocyclohexyl)-phenylmethanone
SMILESNC1CCC(N)(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-5,11H,6-9,14-15H2
InChIKeyVJICEGCXNWOAKI-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.47
Rot. Bonds2

About (1,4-diaminocyclohexyl)-phenylmethanone

(1,4-diaminocyclohexyl)-phenylmethanone (PubChem CID 141353402) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (1,4-diaminocyclohexyl)-phenylmethanone.

Molecular Properties

Compound Name(1,4-diaminocyclohexyl)-phenylmethanone
PubChem CID141353402
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(1,4-diaminocyclohexyl)-phenylmethanone
SMILESNC1CCC(N)(C(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-5,11H,6-9,14-15H2
InChIKeyVJICEGCXNWOAKI-UHFFFAOYSA-N
XLogP1.47
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,4-diaminocyclohexyl)-phenylmethanone?
The IUPAC name of (1,4-diaminocyclohexyl)-phenylmethanone (CID 141353402) is (1,4-diaminocyclohexyl)-phenylmethanone.
What is the SMILES notation for (1,4-diaminocyclohexyl)-phenylmethanone?
The canonical SMILES for (1,4-diaminocyclohexyl)-phenylmethanone is NC1CCC(N)(C(=O)c2ccccc2)CC1.
What is the InChIKey of (1,4-diaminocyclohexyl)-phenylmethanone?
The InChIKey is VJICEGCXNWOAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-5,11H,6-9,14-15H2.
What are the key properties of (1,4-diaminocyclohexyl)-phenylmethanone?
(1,4-diaminocyclohexyl)-phenylmethanone has a molecular weight of 218.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diaminocyclohexyl)-phenylmethanone is sourced from PubChem (CID 141353402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).