(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine

C24H39NO — CID 7094770

IUPAC(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
SMILESCC(C)CC[C@@H](CCNC/C=C/c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/b11-8+/t22-,23-/m0/s1
InChIKeyKVPNTTYXOXZHSK-GZWJZLGDSA-N
MW357.58 g/mol
LogP5.94
Rot. Bonds10

About (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine

(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine (PubChem CID 7094770) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
PubChem CID7094770
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC Name(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
SMILESCC(C)CC[C@@H](CCNC/C=C/c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/b11-8+/t22-,23-/m0/s1
InChIKeyKVPNTTYXOXZHSK-GZWJZLGDSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
CID 7094767
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 7095027
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
CID 7641114
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
CID 7094282
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenyl-N-[(1R)-1-phenylethyl]propan-1-amine
CID 7077870
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
CID 7640934
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 40634731
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
CID 1427142
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine?
The IUPAC name of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine (CID 7094770) is (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine.
What is the SMILES notation for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine?
The canonical SMILES for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine is CC(C)CC[C@@H](CCNC/C=C/c1ccccc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine?
The InChIKey is KVPNTTYXOXZHSK-GZWJZLGDSA-N. The full InChI is InChI=1S/C24H39NO/c1-20(2)12-13-22(23-15-18-26-24(3,4)19-23)14-17-25-16-8-11-21-9-6-5-7-10-21/h5-11,20,22-23,25H,12-19H2,1-4H3/b11-8+/t22-,23-/m0/s1.
What are the key properties of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine?
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine has a molecular weight of 357.58 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine is sourced from PubChem (CID 7094770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).