2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine

C13H20ClNO — CID 65023585

IUPAC2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCc1cc(C)ccc1C
InChIInChI=1S/C13H20ClNO/c1-10-4-5-11(2)12(6-10)7-15-8-13(14)9-16-3/h4-6,13,15H,7-9H2,1-3H3
InChIKeyBVMSTDPXMJNONM-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.65
Rot. Bonds6

About 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine

2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 65023585) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID65023585
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCc1cc(C)ccc1C
InChIInChI=1S/C13H20ClNO/c1-10-4-5-11(2)12(6-10)7-15-8-13(14)9-16-3/h4-6,13,15H,7-9H2,1-3H3
InChIKeyBVMSTDPXMJNONM-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-methoxypropyl)-2-(2,5-dimethylphenyl)acetamide
CID 113272106
2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
CID 62318746
1-[(2,5-dimethylphenyl)methylamino]-3-methylbutan-2-ol
CID 115630684
N'-[(2,5-dimethylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198457
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
2-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024159
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 65024222
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
N-[(2,5-dimethylphenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671674
3-[[(2,5-dimethylphenyl)methylamino]methyl]hexan-1-ol
CID 103707961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine (CID 65023585) is 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine is COCC(Cl)CNCc1cc(C)ccc1C.
What is the InChIKey of 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is BVMSTDPXMJNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-4-5-11(2)12(6-10)7-15-8-13(14)9-16-3/h4-6,13,15H,7-9H2,1-3H3.
What are the key properties of 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine?
2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 65023585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).