benzoic acid;N,6-dimethylhept-5-en-2-amine

C16H25NO2 — CID 138630133

IUPACbenzoic acid;N,6-dimethylhept-5-en-2-amine
SMILESCNC(C)CCC=C(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C9H19N.C7H6O2/c1-8(2)6-5-7-9(3)10-4;8-7(9)6-4-2-1-3-5-6/h6,9-10H,5,7H2,1-4H3;1-5H,(H,8,9)
InChIKeyWKYXGZQEVNGPNT-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.73
Rot. Bonds5

About benzoic acid;N,6-dimethylhept-5-en-2-amine

benzoic acid;N,6-dimethylhept-5-en-2-amine (PubChem CID 138630133) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is benzoic acid;N,6-dimethylhept-5-en-2-amine.

Molecular Properties

Compound Namebenzoic acid;N,6-dimethylhept-5-en-2-amine
PubChem CID138630133
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namebenzoic acid;N,6-dimethylhept-5-en-2-amine
SMILESCNC(C)CCC=C(C)C.O=C(O)c1ccccc1
InChIInChI=1S/C9H19N.C7H6O2/c1-8(2)6-5-7-9(3)10-4;8-7(9)6-4-2-1-3-5-6/h6,9-10H,5,7H2,1-4H3;1-5H,(H,8,9)
InChIKeyWKYXGZQEVNGPNT-UHFFFAOYSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
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CID 102525258
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
Lithium benzoate, 99%
CID 57451198
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
benzoic acid;methanol
CID 67901482
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CID 67553711
benzoic acid;butane-1,3-diol
CID 66626965
(E)-7,7,7-trifluoro-N,6-dimethylhept-5-en-2-amine
CID 121451131
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
CID 175955108
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967

Frequently Asked Questions

What is the IUPAC name of benzoic acid;N,6-dimethylhept-5-en-2-amine?
The IUPAC name of benzoic acid;N,6-dimethylhept-5-en-2-amine (CID 138630133) is benzoic acid;N,6-dimethylhept-5-en-2-amine.
What is the SMILES notation for benzoic acid;N,6-dimethylhept-5-en-2-amine?
The canonical SMILES for benzoic acid;N,6-dimethylhept-5-en-2-amine is CNC(C)CCC=C(C)C.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;N,6-dimethylhept-5-en-2-amine?
The InChIKey is WKYXGZQEVNGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C7H6O2/c1-8(2)6-5-7-9(3)10-4;8-7(9)6-4-2-1-3-5-6/h6,9-10H,5,7H2,1-4H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;N,6-dimethylhept-5-en-2-amine?
benzoic acid;N,6-dimethylhept-5-en-2-amine has a molecular weight of 263.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;N,6-dimethylhept-5-en-2-amine is sourced from PubChem (CID 138630133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).