N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride

C11H16Cl3N — CID 17293725

IUPACN-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9;/h4-5,7,14H,2-3,6,8H2,1H3;1H
InChIKeyVVMWVPDJSLDYGS-UHFFFAOYSA-N
MW268.61 g/mol
LogP4.30
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride

N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride (PubChem CID 17293725) has the molecular formula C11H16Cl3N and a molecular weight of 268.61 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride
PubChem CID17293725
Molecular FormulaC11H16Cl3N
Molecular Weight268.61 g/mol
Exact Mass267.03
IUPAC NameN-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C11H15Cl2N.ClH/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9;/h4-5,7,14H,2-3,6,8H2,1H3;1H
InChIKeyVVMWVPDJSLDYGS-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride (CID 17293725) is N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride is CCCCNCc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride?
The InChIKey is VVMWVPDJSLDYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N.ClH/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9;/h4-5,7,14H,2-3,6,8H2,1H3;1H.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride?
N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride has a molecular weight of 268.61 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 17293725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).