2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine

C19H33NO — CID 106456671

IUPAC2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
SMILESCCCOCCC(CNCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C19H33NO/c1-5-10-21-11-9-19(15-20-14-16(2)3)13-18-8-6-7-17(4)12-18/h6-8,12,16,19-20H,5,9-11,13-15H2,1-4H3
InChIKeyJTTJHHYULJRIRY-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.22
Rot. Bonds11

About 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine

2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine (PubChem CID 106456671) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
PubChem CID106456671
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
SMILESCCCOCCC(CNCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C19H33NO/c1-5-10-21-11-9-19(15-20-14-16(2)3)13-18-8-6-7-17(4)12-18/h6-8,12,16,19-20H,5,9-11,13-15H2,1-4H3
InChIKeyJTTJHHYULJRIRY-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.22
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-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62516451
4-ethyl-2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)hexan-1-amine
CID 82925868
4-ethoxy-N-methyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62514359
2-[(3-fluorophenyl)methyl]-N-(2-methylpropyl)-4-phenylmethoxybutan-1-amine
CID 112752307
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
2-(methoxymethyl)-3-(3-methylphenyl)-N-propylpropan-1-amine
CID 113361832
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
N-ethyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62530963
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456673
N-ethyl-5,5-dimethyl-2-[(3-methylphenyl)methyl]hexan-1-amine
CID 63520839

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine?
The IUPAC name of 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine (CID 106456671) is 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine is CCCOCCC(CNCC(C)C)Cc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine?
The InChIKey is JTTJHHYULJRIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-5-10-21-11-9-19(15-20-14-16(2)3)13-18-8-6-7-17(4)12-18/h6-8,12,16,19-20H,5,9-11,13-15H2,1-4H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine?
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine has a molecular weight of 291.48 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine is sourced from PubChem (CID 106456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).