13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine

C27H45N — CID 167044219

IUPAC13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine
SMILESC=C(CCCCC(CCCCC)NC(=C)CCc1ccccc1)CC(C)(C)C
InChIInChI=1S/C27H45N/c1-7-8-10-18-26(19-14-13-15-23(2)22-27(4,5)6)28-24(3)20-21-25-16-11-9-12-17-25/h9,11-12,16-17,26,28H,2-3,7-8,10,13-15,18-22H2,1,4-6H3
InChIKeyBBCNLBLXPOICLQ-UHFFFAOYSA-N
MW383.66 g/mol
LogP8.22
Rot. Bonds15

About 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine

13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine (PubChem CID 167044219) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine.

Molecular Properties

Compound Name13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine
PubChem CID167044219
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine
SMILESC=C(CCCCC(CCCCC)NC(=C)CCc1ccccc1)CC(C)(C)C
InChIInChI=1S/C27H45N/c1-7-8-10-18-26(19-14-13-15-23(2)22-27(4,5)6)28-24(3)20-21-25-16-11-9-12-17-25/h9,11-12,16-17,26,28H,2-3,7-8,10,13-15,18-22H2,1,4-6H3
InChIKeyBBCNLBLXPOICLQ-UHFFFAOYSA-N
XLogP8.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-methylidene-4-phenylbutyl)octanal
CID 164683667
2-methyl-N-(4-phenylbut-1-en-2-yl)pentan-1-amine
CID 134189171
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
N-benzyltridecan-6-amine
CID 166644944
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
1-[6-[[(5S)-undecan-5-yl]amino]hept-6-enyl]pyrrole-2,5-dione
CID 89021047
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
hexylbenzene;hydrogen peroxide
CID 90001206
N-methyl-1-phenyldecan-2-amine
CID 63412341
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
3-hydroxy-1-phenylnonan-4-one
CID 135039078

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine?
The IUPAC name of 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine (CID 167044219) is 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine.
What is the SMILES notation for 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine?
The canonical SMILES for 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine is C=C(CCCCC(CCCCC)NC(=C)CCc1ccccc1)CC(C)(C)C.
What is the InChIKey of 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine?
The InChIKey is BBCNLBLXPOICLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N/c1-7-8-10-18-26(19-14-13-15-23(2)22-27(4,5)6)28-24(3)20-21-25-16-11-9-12-17-25/h9,11-12,16-17,26,28H,2-3,7-8,10,13-15,18-22H2,1,4-6H3.
What are the key properties of 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine?
13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine has a molecular weight of 383.66 g/mol, XLogP of 8.22, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-11-methylidene-N-(4-phenylbut-1-en-2-yl)tetradecan-6-amine is sourced from PubChem (CID 167044219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).