(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride

C19H31ClN- — CID 71532598

IUPAC(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride
SMILESCC(C)=CC(C[C@H](C)c1ccc(C)cc1)NCC(C)C.[Cl-]
InChIInChI=1S/C19H31N.ClH/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18;/h7-11,15,17,19-20H,12-13H2,1-6H3;1H/p-1/t17-,19?;/m0./s1
InChIKeyFSCQKZNYJHBPAE-XRZIKPEHSA-M
MW308.92 g/mol
LogP2.07
Rot. Bonds7

About (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride

(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride (PubChem CID 71532598) has the molecular formula C19H31ClN- and a molecular weight of 308.92 g/mol. Its IUPAC name is (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride.

Molecular Properties

Compound Name(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride
PubChem CID71532598
Molecular FormulaC19H31ClN-
Molecular Weight308.92 g/mol
Exact Mass308.22
IUPAC Name(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride
SMILESCC(C)=CC(C[C@H](C)c1ccc(C)cc1)NCC(C)C.[Cl-]
InChIInChI=1S/C19H31N.ClH/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18;/h7-11,15,17,19-20H,12-13H2,1-6H3;1H/p-1/t17-,19?;/m0./s1
InChIKeyFSCQKZNYJHBPAE-XRZIKPEHSA-M
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.92
LogP ≤ 52.07
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

(6S)-6-(4-fluorophenyl)-2-methyl-N-(2-methylpropyl)hept-2-en-4-amine
CID 71277010
2-methyl-6-(3-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 78047529
2-methyl-6-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]hept-2-en-4-amine
CID 78047515
1-[2-methyl-6-(4-methylphenyl)hept-2-en-4-yl]piperidine
CID 78047516
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
(2S,4R)-4-(4-methylphenyl)pentan-2-amine
CID 11789769
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
4-methyl-1-(4-methylphenyl)-N-propylpent-3-en-2-amine
CID 79191073
[3-methyl-1-(4-methylphenyl)but-2-enyl]hydrazine
CID 105194488
acetaldehyde;ethane;2-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 143606802
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride?
The IUPAC name of (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride (CID 71532598) is (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride.
What is the SMILES notation for (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride?
The canonical SMILES for (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride is CC(C)=CC(C[C@H](C)c1ccc(C)cc1)NCC(C)C.[Cl-].
What is the InChIKey of (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride?
The InChIKey is FSCQKZNYJHBPAE-XRZIKPEHSA-M. The full InChI is InChI=1S/C19H31N.ClH/c1-14(2)11-19(20-13-15(3)4)12-17(6)18-9-7-16(5)8-10-18;/h7-11,15,17,19-20H,12-13H2,1-6H3;1H/p-1/t17-,19?;/m0./s1.
What are the key properties of (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride?
(6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride has a molecular weight of 308.92 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-(4-methylphenyl)-N-(2-methylpropyl)hept-2-en-4-amine chloride is sourced from PubChem (CID 71532598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).