[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate

C18H30N2O2 — CID 23621908

IUPAC[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate
SMILESCCCCCCCc1cc(OC(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C18H30N2O2/c1-6-7-8-9-10-11-15-14-16(22-18(21)20(4)5)12-13-17(15)19(2)3/h12-14H,6-11H2,1-5H3
InChIKeyMRNZDDXNUUILDV-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.33
Rot. Bonds8

About [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate

[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate (PubChem CID 23621908) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate
PubChem CID23621908
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate
SMILESCCCCCCCc1cc(OC(=O)N(C)C)ccc1N(C)C
InChIInChI=1S/C18H30N2O2/c1-6-7-8-9-10-11-15-14-16(22-18(21)20(4)5)12-13-17(15)19(2)3/h12-14H,6-11H2,1-5H3
InChIKeyMRNZDDXNUUILDV-UHFFFAOYSA-N
XLogP4.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[4-(dimethylamino)-3-methylphenyl] N,N-dimethylcarbamate;iodomethane
CID 23622038
2-heptyl-N,N-dimethylaniline
CID 69464807
[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
CID 67462765
2-heptyl-4-methoxybenzoic acid
CID 174870119
(6-octylnaphthalen-2-yl) acetate
CID 23026286
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
(4-decylphenyl) acetate
CID 57064765
[4-(dimethylamino)-3-phenylphenyl] N-hexylcarbamate
CID 146404459

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate (CID 23621908) is [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate is CCCCCCCc1cc(OC(=O)N(C)C)ccc1N(C)C.
What is the InChIKey of [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate?
The InChIKey is MRNZDDXNUUILDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-6-7-8-9-10-11-15-14-16(22-18(21)20(4)5)12-13-17(15)19(2)3/h12-14H,6-11H2,1-5H3.
What are the key properties of [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate?
[4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate has a molecular weight of 306.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-heptylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 23621908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).