1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol

C16H27NO — CID 42610750

IUPAC1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
SMILESCCCCC(C)(O)Cc1cccc(CCCN)c1
InChIInChI=1S/C16H27NO/c1-3-4-10-16(2,18)13-15-8-5-7-14(12-15)9-6-11-17/h5,7-8,12,18H,3-4,6,9-11,13,17H2,1-2H3
InChIKeyDZXVVXRJQTVPJD-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.06
Rot. Bonds8

About 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol

1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol (PubChem CID 42610750) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol.

Molecular Properties

Compound Name1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
PubChem CID42610750
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
SMILESCCCCC(C)(O)Cc1cccc(CCCN)c1
InChIInChI=1S/C16H27NO/c1-3-4-10-16(2,18)13-15-8-5-7-14(12-15)9-6-11-17/h5,7-8,12,18H,3-4,6,9-11,13,17H2,1-2H3
InChIKeyDZXVVXRJQTVPJD-UHFFFAOYSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2,2-dimethylhexyl)phenyl]propan-1-amine
CID 71016135
5-[2-[3-(3-aminopropyl)phenyl]ethynyl]nonan-5-ol
CID 25166543
2-[3-(3-aminopropyl)phenyl]-3,3-dimethylbutan-2-ol
CID 71034690
3-[3-(3-methoxy-3-propylhexyl)phenyl]propan-1-amine
CID 42610459
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
4-[3-(2-methoxy-2-methylpropyl)phenyl]butan-1-amine
CID 117115621
4-[2-[3-(3-aminopropyl)phenyl]ethenyl]heptan-4-ol
CID 66743795
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
1,3-di(tetradecyl)benzene
CID 91053224
4-[3-(3-aminopropyl)phenyl]butan-2-ol
CID 71016170
3-(3-methylphenyl)propan-1-amine
CID 12666388
4-methyl-1-phenylheptan-4-ol
CID 67874665

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol?
The IUPAC name of 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol (CID 42610750) is 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol.
What is the SMILES notation for 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol?
The canonical SMILES for 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol is CCCCC(C)(O)Cc1cccc(CCCN)c1.
What is the InChIKey of 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol?
The InChIKey is DZXVVXRJQTVPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-10-16(2,18)13-15-8-5-7-14(12-15)9-6-11-17/h5,7-8,12,18H,3-4,6,9-11,13,17H2,1-2H3.
What are the key properties of 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol?
1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol has a molecular weight of 249.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol is sourced from PubChem (CID 42610750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).