3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine

C18H31NO — CID 170865649

IUPAC3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCCCCCCCOc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C18H31NO/c1-4-5-6-7-8-16-20-18-13-11-17(12-14-18)10-9-15-19(2)3/h11-14H,4-10,15-16H2,1-3H3
InChIKeySKLGERHJUKRVAQ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.53
Rot. Bonds11

About 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine

3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine (PubChem CID 170865649) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
PubChem CID170865649
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCCCCCCCOc1ccc(CCCN(C)C)cc1
InChIInChI=1S/C18H31NO/c1-4-5-6-7-8-16-20-18-13-11-17(12-14-18)10-9-15-19(2)3/h11-14H,4-10,15-16H2,1-3H3
InChIKeySKLGERHJUKRVAQ-UHFFFAOYSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-hexoxy-N,N-dimethylaniline
CID 19782341
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680

Frequently Asked Questions

What is the IUPAC name of 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine (CID 170865649) is 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine is CCCCCCCOc1ccc(CCCN(C)C)cc1.
What is the InChIKey of 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is SKLGERHJUKRVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-5-6-7-8-16-20-18-13-11-17(12-14-18)10-9-15-19(2)3/h11-14H,4-10,15-16H2,1-3H3.
What are the key properties of 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine?
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).