(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate

C12H17NO3 — CID 116819687

IUPAC(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate
SMILESCc1ccc(OC(=O)NCCCO)cc1C
InChIInChI=1S/C12H17NO3/c1-9-4-5-11(8-10(9)2)16-12(15)13-6-3-7-14/h4-5,8,14H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyWDHGCHIKUNUILY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.77
Rot. Bonds4

About (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate

(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate (PubChem CID 116819687) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate
PubChem CID116819687
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate
SMILESCc1ccc(OC(=O)NCCCO)cc1C
InChIInChI=1S/C12H17NO3/c1-9-4-5-11(8-10(9)2)16-12(15)13-6-3-7-14/h4-5,8,14H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyWDHGCHIKUNUILY-UHFFFAOYSA-N
XLogP1.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate?
The IUPAC name of (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate (CID 116819687) is (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate?
The canonical SMILES for (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate is Cc1ccc(OC(=O)NCCCO)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate?
The InChIKey is WDHGCHIKUNUILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-4-5-11(8-10(9)2)16-12(15)13-6-3-7-14/h4-5,8,14H,3,6-7H2,1-2H3,(H,13,15).
What are the key properties of (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate?
(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate has a molecular weight of 223.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 116819687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).