1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine

C17H25NO — CID 105181567

IUPAC1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccc(OCCCC)cc1
InChIInChI=1S/C17H25NO/c1-4-6-8-9-17(18-3)15-10-12-16(13-11-15)19-14-7-5-2/h10-13,17-18H,5,7-9,14H2,1-3H3
InChIKeyNMECMQMCKCCLMM-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.93
Rot. Bonds8

About 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine

1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine (PubChem CID 105181567) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine
PubChem CID105181567
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccc(OCCCC)cc1
InChIInChI=1S/C17H25NO/c1-4-6-8-9-17(18-3)15-10-12-16(13-11-15)19-14-7-5-2/h10-13,17-18H,5,7-9,14H2,1-3H3
InChIKeyNMECMQMCKCCLMM-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)-N-methylpentan-1-amine
CID 43481859
1-(4-ethylphenyl)-N-methylhex-4-yn-1-amine
CID 104804645
1-(4-butoxyphenyl)-N-ethylpent-3-yn-1-amine
CID 105111943
1-(4-butoxyphenyl)-4-methoxy-N,4-dimethylpentan-1-amine
CID 103032329
1-(4-ethoxyphenyl)-N-methylheptan-1-amine
CID 114752328
N,4-dimethyl-1-(4-propoxyphenyl)pentan-1-amine
CID 62795609
1-(4-butoxyphenyl)pent-3-yn-1-ol
CID 105082482
1-(4-butoxyphenyl)pentylhydrazine
CID 105293831
N-ethyl-1-(4-methoxyphenyl)hex-4-yn-1-amine
CID 104804297
1-(4-ethoxyphenyl)-N,5-dimethylhexan-1-amine
CID 105028805
N-methyl-1-[4-(4-propoxyphenyl)phenyl]propan-1-amine
CID 63425079
N-methyl-1-(4-propan-2-yloxyphenyl)hexan-1-amine
CID 43485534

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine?
The IUPAC name of 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine (CID 105181567) is 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine.
What is the SMILES notation for 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine?
The canonical SMILES for 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine is CC#CCCC(NC)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine?
The InChIKey is NMECMQMCKCCLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-6-8-9-17(18-3)15-10-12-16(13-11-15)19-14-7-5-2/h10-13,17-18H,5,7-9,14H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine?
1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-N-methylhex-4-yn-1-amine is sourced from PubChem (CID 105181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).