(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol

C12H17NO — CID 157258661

IUPAC(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol
SMILES[H]/N=C(\C)CC[C@H](O)c1cccc(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-3-5-11(8-9)12(14)7-6-10(2)13/h3-5,8,12-14H,6-7H2,1-2H3/b13-10+/t12-/m0/s1
InChIKeyXYBUMSZRNVIEOS-CVCOIXHCSA-N
MW191.27 g/mol
LogP2.85
Rot. Bonds4

About (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol

(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol (PubChem CID 157258661) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol.

Molecular Properties

Compound Name(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol
PubChem CID157258661
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol
SMILES[H]/N=C(\C)CC[C@H](O)c1cccc(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-3-5-11(8-9)12(14)7-6-10(2)13/h3-5,8,12-14H,6-7H2,1-2H3/b13-10+/t12-/m0/s1
InChIKeyXYBUMSZRNVIEOS-CVCOIXHCSA-N
XLogP2.85
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-(3-methylphenyl)pent-4-en-1-ol
CID 114473799
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
1-(3-methylphenyl)decan-1-ol
CID 63411280
1,3-bis(3-methylphenyl)propan-1-ol
CID 105077889
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
1-(3-methylphenyl)-3-propoxypropan-1-ol
CID 105077821
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890
1-(3-methylphenyl)-3-(oxiran-2-yl)propan-1-ol
CID 165440568
(1R)-1-[3-(cyclohexylmethoxy)phenyl]-5-iminohexan-1-ol
CID 157299159
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
(1S)-1-(3-methylphenyl)but-3-en-1-ol
CID 15936639

Frequently Asked Questions

What is the IUPAC name of (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol?
The IUPAC name of (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol (CID 157258661) is (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol.
What is the SMILES notation for (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol?
The canonical SMILES for (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol is [H]/N=C(\C)CC[C@H](O)c1cccc(C)c1.
What is the InChIKey of (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol?
The InChIKey is XYBUMSZRNVIEOS-CVCOIXHCSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-3-5-11(8-9)12(14)7-6-10(2)13/h3-5,8,12-14H,6-7H2,1-2H3/b13-10+/t12-/m0/s1.
What are the key properties of (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol?
(1S)-4-imino-1-(3-methylphenyl)pentan-1-ol has a molecular weight of 191.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-imino-1-(3-methylphenyl)pentan-1-ol is sourced from PubChem (CID 157258661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).