N'-(3-chloro-4-methylphenyl)butane-1,4-diamine

C11H17ClN2 — CID 94256638

IUPACN'-(3-chloro-4-methylphenyl)butane-1,4-diamine
SMILESCc1ccc(NCCCCN)cc1Cl
InChIInChI=1S/C11H17ClN2/c1-9-4-5-10(8-11(9)12)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyGSNYFJNUBYARET-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.80
Rot. Bonds5

About N'-(3-chloro-4-methylphenyl)butane-1,4-diamine

N'-(3-chloro-4-methylphenyl)butane-1,4-diamine (PubChem CID 94256638) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is N'-(3-chloro-4-methylphenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-methylphenyl)butane-1,4-diamine
PubChem CID94256638
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC NameN'-(3-chloro-4-methylphenyl)butane-1,4-diamine
SMILESCc1ccc(NCCCCN)cc1Cl
InChIInChI=1S/C11H17ClN2/c1-9-4-5-10(8-11(9)12)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyGSNYFJNUBYARET-UHFFFAOYSA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.80
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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Related Compounds

N'-(3,4-dimethylphenyl)butane-1,4-diamine
CID 94253623
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
N'-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
CID 59230672
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
N-(3-chloro-4-methylphenyl)-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 54809574
N'-(3-chloro-4-methylphenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54807166
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
2-(3-chloro-4-methylanilino)ethanesulfonamide
CID 114384702
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-methylphenyl)butane-1,4-diamine?
The IUPAC name of N'-(3-chloro-4-methylphenyl)butane-1,4-diamine (CID 94256638) is N'-(3-chloro-4-methylphenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-chloro-4-methylphenyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-chloro-4-methylphenyl)butane-1,4-diamine is Cc1ccc(NCCCCN)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-methylphenyl)butane-1,4-diamine?
The InChIKey is GSNYFJNUBYARET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-9-4-5-10(8-11(9)12)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of N'-(3-chloro-4-methylphenyl)butane-1,4-diamine?
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine has a molecular weight of 212.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-methylphenyl)butane-1,4-diamine is sourced from PubChem (CID 94256638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).