N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine

C15H24ClNO — CID 106833872

IUPACN-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCc1ccc(CNCCCCOC(C)C)cc1Cl
InChIInChI=1S/C15H24ClNO/c1-12(2)18-9-5-4-8-17-11-14-7-6-13(3)15(16)10-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyZBPJTLLWFBIJME-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.94
Rot. Bonds8

About N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine

N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine (PubChem CID 106833872) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
PubChem CID106833872
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCc1ccc(CNCCCCOC(C)C)cc1Cl
InChIInChI=1S/C15H24ClNO/c1-12(2)18-9-5-4-8-17-11-14-7-6-13(3)15(16)10-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3
InChIKeyZBPJTLLWFBIJME-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.94
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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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 106007539
N-[[3-(difluoromethyl)phenyl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106007636
5-[(3-chloro-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 106833862
4-propan-2-yloxy-N-[(2,3,6-trichlorophenyl)methyl]butan-1-amine
CID 106007740
4-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 106009810
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine (CID 106833872) is N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine is Cc1ccc(CNCCCCOC(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine?
The InChIKey is ZBPJTLLWFBIJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-12(2)18-9-5-4-8-17-11-14-7-6-13(3)15(16)10-14/h6-7,10,12,17H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine?
N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 106833872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).