N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine

C16H25NO — CID 114154712

IUPACN-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCCCCOc1ccc(CNCC=C(C)C)cc1
InChIInChI=1S/C16H25NO/c1-4-5-12-18-16-8-6-15(7-9-16)13-17-11-10-14(2)3/h6-10,17H,4-5,11-13H2,1-3H3
InChIKeyGZAXZIUTCVCNCE-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.92
Rot. Bonds8

About N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine

N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 114154712) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID114154712
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCCCCOc1ccc(CNCC=C(C)C)cc1
InChIInChI=1S/C16H25NO/c1-4-5-12-18-16-8-6-15(7-9-16)13-17-11-10-14(2)3/h6-10,17H,4-5,11-13H2,1-3H3
InChIKeyGZAXZIUTCVCNCE-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
4-[(3-methylbut-2-enylamino)methyl]benzonitrile
CID 103527852
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[2-(4-methoxyphenoxy)ethyl]-3-methylbut-2-en-1-amine
CID 103604210
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
1-[(4-butoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630592
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine (CID 114154712) is N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine is CCCCOc1ccc(CNCC=C(C)C)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is GZAXZIUTCVCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-5-12-18-16-8-6-15(7-9-16)13-17-11-10-14(2)3/h6-10,17H,4-5,11-13H2,1-3H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.92, 8 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-methylbut-2-en-1-amine is sourced from PubChem (CID 114154712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).