4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol

C18H31NO — CID 71229216

IUPAC4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1cccc(CCCN)c1
InChIInChI=1S/C18H31NO/c1-14(2)12-18(20,13-15(3)4)17-9-5-7-16(11-17)8-6-10-19/h5,7,9,11,14-15,20H,6,8,10,12-13,19H2,1-4H3
InChIKeyJKLNSUQUUVNTLM-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.86
Rot. Bonds8

About 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol

4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol (PubChem CID 71229216) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol
PubChem CID71229216
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)c1cccc(CCCN)c1
InChIInChI=1S/C18H31NO/c1-14(2)12-18(20,13-15(3)4)17-9-5-7-16(11-17)8-6-10-19/h5,7,9,11,14-15,20H,6,8,10,12-13,19H2,1-4H3
InChIKeyJKLNSUQUUVNTLM-UHFFFAOYSA-N
XLogP3.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-aminopropyl)phenyl]-3,3-dimethylbutan-2-ol
CID 71034690
4-[3-(3-aminopropyl)phenyl]butan-2-ol
CID 71016170
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
3-(3-methylphenyl)propan-1-amine
CID 12666388
3-(3-propylphenyl)pentan-3-ol
CID 116542305
3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine
CID 116992241
1-[3-(3-aminopropyl)phenyl]-2-methylhexan-2-ol
CID 42610750
1-amino-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542792
1-[3-(3-aminopropyl)phenyl]-2,2,2-trifluoroethanol
CID 84736382
3-[3-[(2R)-butan-2-yl]oxyphenyl]propan-1-amine
CID 141378858
5-[3-(3-aminopropyl)phenyl]hexanamide
CID 91188909
4-(2,6-difluorophenyl)-2,6-dimethylheptan-4-ol
CID 114865092

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol?
The IUPAC name of 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol (CID 71229216) is 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol.
What is the SMILES notation for 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol?
The canonical SMILES for 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol is CC(C)CC(O)(CC(C)C)c1cccc(CCCN)c1.
What is the InChIKey of 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol?
The InChIKey is JKLNSUQUUVNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14(2)12-18(20,13-15(3)4)17-9-5-7-16(11-17)8-6-10-19/h5,7,9,11,14-15,20H,6,8,10,12-13,19H2,1-4H3.
What are the key properties of 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol?
4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol has a molecular weight of 277.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminopropyl)phenyl]-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 71229216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).