N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine

C18H23ClN2 — CID 44534320

IUPACN'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClN2/c1-21(13-3-2-12-20)14-15-4-6-16(7-5-15)17-8-10-18(19)11-9-17/h4-11H,2-3,12-14,20H2,1H3
InChIKeyMULXIFJOOLUBTH-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.18
Rot. Bonds7

About N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine

N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine (PubChem CID 44534320) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine
PubChem CID44534320
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC NameN'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H23ClN2/c1-21(13-3-2-12-20)14-15-4-6-16(7-5-15)17-8-10-18(19)11-9-17/h4-11H,2-3,12-14,20H2,1H3
InChIKeyMULXIFJOOLUBTH-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine (CID 44534320) is N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine is CN(CCCCN)Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine?
The InChIKey is MULXIFJOOLUBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-21(13-3-2-12-20)14-15-4-6-16(7-5-15)17-8-10-18(19)11-9-17/h4-11H,2-3,12-14,20H2,1H3.
What are the key properties of N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine?
N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine has a molecular weight of 302.85 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(4-chlorophenyl)phenyl]methyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 44534320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).