1-(4-butoxyphenyl)-4-methylpentan-1-amine

C16H27NO — CID 105127236

IUPAC1-(4-butoxyphenyl)-4-methylpentan-1-amine
SMILESCCCCOc1ccc(C(N)CCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-4-5-12-18-15-9-7-14(8-10-15)16(17)11-6-13(2)3/h7-10,13,16H,4-6,11-12,17H2,1-3H3
InChIKeySHPDQQPPZOMCFS-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.30
Rot. Bonds8

About 1-(4-butoxyphenyl)-4-methylpentan-1-amine

1-(4-butoxyphenyl)-4-methylpentan-1-amine (PubChem CID 105127236) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-4-methylpentan-1-amine
PubChem CID105127236
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(4-butoxyphenyl)-4-methylpentan-1-amine
SMILESCCCCOc1ccc(C(N)CCC(C)C)cc1
InChIInChI=1S/C16H27NO/c1-4-5-12-18-15-9-7-14(8-10-15)16(17)11-6-13(2)3/h7-10,13,16H,4-6,11-12,17H2,1-3H3
InChIKeySHPDQQPPZOMCFS-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 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 ≤ 54.30
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

1-[4-(3-methylbutoxy)phenyl]butan-1-amine
CID 153373818
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
2-butoxy-1-(4-propoxyphenyl)ethanamine
CID 43267600
N'-methyl-N'-(3-methylbutyl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 61429545
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
N',N'-dimethyl-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 16784602
1-[4-[2-(diethylamino)ethoxy]phenyl]butan-1-amine
CID 66822143
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-4-methylpentan-1-amine?
The IUPAC name of 1-(4-butoxyphenyl)-4-methylpentan-1-amine (CID 105127236) is 1-(4-butoxyphenyl)-4-methylpentan-1-amine.
What is the SMILES notation for 1-(4-butoxyphenyl)-4-methylpentan-1-amine?
The canonical SMILES for 1-(4-butoxyphenyl)-4-methylpentan-1-amine is CCCCOc1ccc(C(N)CCC(C)C)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-4-methylpentan-1-amine?
The InChIKey is SHPDQQPPZOMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-12-18-15-9-7-14(8-10-15)16(17)11-6-13(2)3/h7-10,13,16H,4-6,11-12,17H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-4-methylpentan-1-amine?
1-(4-butoxyphenyl)-4-methylpentan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 105127236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).