N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine

C17H29NO — CID 104827685

IUPACN-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCCCCOc1ccc(CNC(C)C(C)(C)C)cc1
InChIInChI=1S/C17H29NO/c1-6-7-12-19-16-10-8-15(9-11-16)13-18-14(2)17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3
InChIKeyBYAWRDVOVRTAHW-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.39
Rot. Bonds7

About N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine

N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 104827685) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID104827685
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC NameN-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCCCCOc1ccc(CNC(C)C(C)(C)C)cc1
InChIInChI=1S/C17H29NO/c1-6-7-12-19-16-10-8-15(9-11-16)13-18-14(2)17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3
InChIKeyBYAWRDVOVRTAHW-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.39
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-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
(2R)-2-N-[(4-butoxyphenyl)methyl]propane-1,2-diamine
CID 113498432
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
(1R)-1-cyclopentyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 81389966
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine (CID 104827685) is N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine is CCCCOc1ccc(CNC(C)C(C)(C)C)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is BYAWRDVOVRTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-7-12-19-16-10-8-15(9-11-16)13-18-14(2)17(3,4)5/h8-11,14,18H,6-7,12-13H2,1-5H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine?
N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 263.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 104827685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).