(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine

C18H35N — CID 144706313

IUPAC(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine
SMILESC/C=C1\CCC2CC(C(C)CCC)CCC12C.CN
InChIInChI=1S/C17H30.CH5N/c1-5-7-13(3)14-10-11-17(4)15(6-2)8-9-16(17)12-14;1-2/h6,13-14,16H,5,7-12H2,1-4H3;2H2,1H3/b15-6+;
InChIKeyBTQPXVJNDWQNII-AWXXIEIHSA-N
MW265.49 g/mol
LogP5.16
Rot. Bonds3

About (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine

(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine (PubChem CID 144706313) has the molecular formula C18H35N and a molecular weight of 265.49 g/mol. Its IUPAC name is (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine.

Molecular Properties

Compound Name(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine
PubChem CID144706313
Molecular FormulaC18H35N
Molecular Weight265.49 g/mol
Exact Mass265.28
IUPAC Name(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine
SMILESC/C=C1\CCC2CC(C(C)CCC)CCC12C.CN
InChIInChI=1S/C17H30.CH5N/c1-5-7-13(3)14-10-11-17(4)15(6-2)8-9-16(17)12-14;1-2/h6,13-14,16H,5,7-12H2,1-4H3;2H2,1H3/b15-6+;
InChIKeyBTQPXVJNDWQNII-AWXXIEIHSA-N
XLogP5.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
CID 21160609
1,1,5-trimethyl-3-pentan-2-ylcycloheptane
CID 90776790
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
3-pentan-2-ylcyclobutan-1-amine
CID 130531889
7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene
CID 123756090
1,3-dimethyl-5-pentan-2-ylcycloheptane
CID 57011378
N-methyl-3-pentan-2-ylcyclohexan-1-amine
CID 107888158
1-(5-iodopentan-2-yl)-3-pentan-2-ylcyclopentane
CID 163594435
(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 145142679
1,2-dimethyl-4-pentan-2-ylcyclopentane
CID 123931283
4-(1-bromobutyl)-1,1-dimethylcyclohexane
CID 83050942
5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 154694766

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine?
The IUPAC name of (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine (CID 144706313) is (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine.
What is the SMILES notation for (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine?
The canonical SMILES for (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine is C/C=C1\CCC2CC(C(C)CCC)CCC12C.CN.
What is the InChIKey of (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine?
The InChIKey is BTQPXVJNDWQNII-AWXXIEIHSA-N. The full InChI is InChI=1S/C17H30.CH5N/c1-5-7-13(3)14-10-11-17(4)15(6-2)8-9-16(17)12-14;1-2/h6,13-14,16H,5,7-12H2,1-4H3;2H2,1H3/b15-6+;.
What are the key properties of (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine?
(3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine has a molecular weight of 265.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-3a-methyl-6-pentan-2-yl-2,4,5,6,7,7a-hexahydro-1H-indene;methanamine is sourced from PubChem (CID 144706313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).