N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride

C12H19Cl2N — CID 17206859

IUPACN-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-10(2)6-7-14-9-11-4-3-5-12(13)8-11;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H
InChIKeyCNEDPFQOEOMUMG-UHFFFAOYSA-N
MW248.20 g/mol
LogP3.90
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride

N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17206859) has the molecular formula C12H19Cl2N and a molecular weight of 248.20 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17206859
Molecular FormulaC12H19Cl2N
Molecular Weight248.20 g/mol
Exact Mass247.09
IUPAC NameN-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1cccc(Cl)c1.Cl
InChIInChI=1S/C12H18ClN.ClH/c1-10(2)6-7-14-9-11-4-3-5-12(13)8-11;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H
InChIKeyCNEDPFQOEOMUMG-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.90
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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Related Compounds

N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
1-[2-[(3-chlorophenyl)methylamino]ethylamino]propan-2-ol
CID 4719833
N-[2-[(3-chlorophenyl)methoxy]ethyl]-3-methylbutan-1-amine
CID 65125757
N'-[(3-chlorophenyl)methyl]-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62554855
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
N-[(3-chlorophenyl)methyl]-2-fluoroethanamine
CID 80694369
1-[(3-chlorophenyl)methylamino]-4-methylpentan-2-ol;hydrochloride
CID 115598038
N-[(3-chlorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570853
4-[(3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089910
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142139
N-[(3-chlorophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17293862

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride (CID 17206859) is N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride is CC(C)CCNCc1cccc(Cl)c1.Cl.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is CNEDPFQOEOMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN.ClH/c1-10(2)6-7-14-9-11-4-3-5-12(13)8-11;/h3-5,8,10,14H,6-7,9H2,1-2H3;1H.
What are the key properties of N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride?
N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 248.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17206859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).