N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

C21H29N — CID 73447789

IUPACN-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESC=C(CC)c1cccc(CN(C)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C21H29N/c1-7-18(2)20-13-11-12-19(16-20)17-22(6)15-10-8-9-14-21(3,4)5/h8,10-13,16H,2,7,15,17H2,1,3-6H3
InChIKeyXSGKXMQDAIEERO-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.15
Rot. Bonds6

About N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine

N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (PubChem CID 73447789) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.

Molecular Properties

Compound NameN-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
PubChem CID73447789
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC NameN-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
SMILESC=C(CC)c1cccc(CN(C)CC=CC#CC(C)(C)C)c1
InChIInChI=1S/C21H29N/c1-7-18(2)20-13-11-12-19(16-20)17-22(6)15-10-8-9-14-21(3,4)5/h8,10-13,16H,2,7,15,17H2,1,3-6H3
InChIKeyXSGKXMQDAIEERO-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,6,6-trimethyl-N-[2-(3-methylphenyl)prop-2-enyl]hept-2-en-4-yn-1-amine
CID 18333851
(Z)-N,6,6-trimethyl-N-[(3-phenoxyphenyl)methyl]hept-2-en-4-yn-1-amine
CID 86755956
N-[(3-fluoro-5-prop-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine;hydrochloride
CID 73447801
1-[3-[[6,6-dimethylhept-2-en-4-ynyl(ethyl)amino]methyl]phenyl]ethanone
CID 90986162
N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54528054
(E)-N-[[3-[(2-ethylphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744750
(E)-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 19744746
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 54016871
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
(E)-N-[[5-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]methyl]naphthalen-1-yl]methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine
CID 169438931
(E)-N,6,6-trimethyl-N-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744693
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone;(E)-N,6,6-trimethyl-N-(2-phenylprop-2-enyl)hept-2-en-4-yn-1-amine
CID 161365170

Frequently Asked Questions

What is the IUPAC name of N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The IUPAC name of N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine (CID 73447789) is N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine.
What is the SMILES notation for N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The canonical SMILES for N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is C=C(CC)c1cccc(CN(C)CC=CC#CC(C)(C)C)c1.
What is the InChIKey of N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
The InChIKey is XSGKXMQDAIEERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-7-18(2)20-13-11-12-19(16-20)17-22(6)15-10-8-9-14-21(3,4)5/h8,10-13,16H,2,7,15,17H2,1,3-6H3.
What are the key properties of N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine?
N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine has a molecular weight of 295.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-but-1-en-2-ylphenyl)methyl]-N,6,6-trimethylhept-2-en-4-yn-1-amine is sourced from PubChem (CID 73447789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).