N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine

C17H21ClN2 — CID 126970795

IUPACN'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2
InChIKeyHJEYOGWGGOUBGH-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.84
Rot. Bonds7

About N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine

N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine (PubChem CID 126970795) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine
PubChem CID126970795
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC NameN'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine
SMILESNCCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2
InChIKeyHJEYOGWGGOUBGH-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine (CID 126970795) is N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine is NCCCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine?
The InChIKey is HJEYOGWGGOUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c18-17-12-14(13-20-11-5-4-10-19)8-9-16(17)15-6-2-1-3-7-15/h1-3,6-9,12,20H,4-5,10-11,13,19H2.
What are the key properties of N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine?
N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine has a molecular weight of 288.82 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-phenylphenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 126970795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).