ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene

C16H31NO2 — CID 154682352

IUPACethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene
SMILESCC.CC[C@H](C)CCc1ccccc1.CN.O=CO
InChIInChI=1S/C12H18.C2H6.CH5N.CH2O2/c1-3-11(2)9-10-12-7-5-4-6-8-12;2*1-2;2-1-3/h4-8,11H,3,9-10H2,1-2H3;1-2H3;2H2,1H3;1H,(H,2,3)/t11-;;;/m0.../s1
InChIKeyJCNCUEQTDINSBL-XVSRHIFFSA-N
MW269.43 g/mol
LogP3.97
Rot. Bonds4

About ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene

ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene (PubChem CID 154682352) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene.

Molecular Properties

Compound Nameethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene
PubChem CID154682352
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Nameethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene
SMILESCC.CC[C@H](C)CCc1ccccc1.CN.O=CO
InChIInChI=1S/C12H18.C2H6.CH5N.CH2O2/c1-3-11(2)9-10-12-7-5-4-6-8-12;2*1-2;2-1-3/h4-8,11H,3,9-10H2,1-2H3;1-2H3;2H2,1H3;1H,(H,2,3)/t11-;;;/m0.../s1
InChIKeyJCNCUEQTDINSBL-XVSRHIFFSA-N
XLogP3.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methylheptylbenzene
CID 564254
3-methyl-5-phenylpentanamide
CID 66761020
1-phenylpentan-3-yl formate
CID 58248129
4-(3-methylpentyl)phenol
CID 57225129
2-(3-methylpentylsulfanyl)ethylbenzene
CID 153445059
formic acid;2-phenylethanamine
CID 174535099
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
2,4-dimethyl-6-phenylhexanoic acid
CID 174481116
3,4-dimethylhexylbenzene
CID 72602417
formic acid;2-methylpropylbenzene
CID 162001374
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene?
The IUPAC name of ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene (CID 154682352) is ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene.
What is the SMILES notation for ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene?
The canonical SMILES for ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene is CC.CC[C@H](C)CCc1ccccc1.CN.O=CO.
What is the InChIKey of ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene?
The InChIKey is JCNCUEQTDINSBL-XVSRHIFFSA-N. The full InChI is InChI=1S/C12H18.C2H6.CH5N.CH2O2/c1-3-11(2)9-10-12-7-5-4-6-8-12;2*1-2;2-1-3/h4-8,11H,3,9-10H2,1-2H3;1-2H3;2H2,1H3;1H,(H,2,3)/t11-;;;/m0.../s1.
What are the key properties of ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene?
ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene has a molecular weight of 269.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;methanamine;[(3S)-3-methylpentyl]benzene is sourced from PubChem (CID 154682352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).