N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine

C18H31NO — CID 54805408

IUPACN-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCCCCCCOc1ccc(CNCC(C)(C)C)cc1
InChIInChI=1S/C18H31NO/c1-5-6-7-8-13-20-17-11-9-16(10-12-17)14-19-15-18(2,3)4/h9-12,19H,5-8,13-15H2,1-4H3
InChIKeyXRORDJGIBDGAIK-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.78
Rot. Bonds9

About N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine

N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 54805408) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID54805408
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCCCCCCOc1ccc(CNCC(C)(C)C)cc1
InChIInChI=1S/C18H31NO/c1-5-6-7-8-13-20-17-11-9-16(10-12-17)14-19-15-18(2,3)4/h9-12,19H,5-8,13-15H2,1-4H3
InChIKeyXRORDJGIBDGAIK-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.78
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-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
CID 62059388
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 113242961
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine (CID 54805408) is N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine is CCCCCCOc1ccc(CNCC(C)(C)C)cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is XRORDJGIBDGAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-6-7-8-13-20-17-11-9-16(10-12-17)14-19-15-18(2,3)4/h9-12,19H,5-8,13-15H2,1-4H3.
What are the key properties of N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine?
N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 54805408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).