N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine

C16H27NO — CID 103779839

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)15(3)17-10-6-5-7-11-18-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyXUMFFIYHYCQZDQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine

N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine (PubChem CID 103779839) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
PubChem CID103779839
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)15(3)17-10-6-5-7-11-18-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3
InChIKeyXUMFFIYHYCQZDQ-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
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-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(3,4-dimethylphenyl)ethyl]-7-methyloctan-1-amine
CID 43098047
N-[(1R)-1-(3-bromophenyl)ethyl]-4-methoxybutan-1-amine
CID 104647522
5-methoxy-N-(1-pyridin-4-ylethyl)pentan-1-amine
CID 103711047
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
5-methoxy-N-[1-(4-propoxyphenyl)ethyl]pentan-1-amine
CID 103779924
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methoxypropan-1-amine
CID 28673434
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527
5-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]pentan-1-amine
CID 115714840
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210
4-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
CID 63992497

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine (CID 103779839) is N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine is COCCCCCNC(C)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine?
The InChIKey is XUMFFIYHYCQZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-8-9-16(12-14(13)2)15(3)17-10-6-5-7-11-18-4/h8-9,12,15,17H,5-7,10-11H2,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine?
N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine is sourced from PubChem (CID 103779839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).