N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide

C17H27NO2 — CID 18736126

IUPACN-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
SMILESCCCCN(C(=O)CC(C)(C)C)c1cccc(CO)c1
InChIInChI=1S/C17H27NO2/c1-5-6-10-18(16(20)12-17(2,3)4)15-9-7-8-14(11-15)13-19/h7-9,11,19H,5-6,10,12-13H2,1-4H3
InChIKeyVRMDPCGSPQQJBW-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.75
Rot. Bonds6

About N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide

N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide (PubChem CID 18736126) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
PubChem CID18736126
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
SMILESCCCCN(C(=O)CC(C)(C)C)c1cccc(CO)c1
InChIInChI=1S/C17H27NO2/c1-5-6-10-18(16(20)12-17(2,3)4)15-9-7-8-14(11-15)13-19/h7-9,11,19H,5-6,10,12-13H2,1-4H3
InChIKeyVRMDPCGSPQQJBW-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-N-butyl-3,3-dimethylbutanamide
CID 18735896
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 18736042
N-butyl-N-(3-ethylphenyl)-2,2-dimethylbutanamide
CID 71107442
3-amino-N-butyl-3-methyl-N-phenylbutanamide
CID 64678131
1,3-dibutyl-1-[4-[butyl-[butyl-[4-(hydroxymethyl)phenyl]carbamoyl]amino]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
CID 129120352
N-butyl-N-(2-chlorophenyl)-3,3-dimethylbutanamide
CID 18736065
N-(3-ethylphenyl)-N-heptan-2-yl-3,3-dimethylbutanamide
CID 18735943
3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid
CID 67447912
N-butyl-2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 71107115
1,3-bis[4-(hydroxymethyl)phenyl]-1,3-dipentylurea
CID 129120364
N-heptyl-N-(3-methylphenyl)propanamide
CID 167100434

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide (CID 18736126) is N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide is CCCCN(C(=O)CC(C)(C)C)c1cccc(CO)c1.
What is the InChIKey of N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide?
The InChIKey is VRMDPCGSPQQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-6-10-18(16(20)12-17(2,3)4)15-9-7-8-14(11-15)13-19/h7-9,11,19H,5-6,10,12-13H2,1-4H3.
What are the key properties of N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide?
N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide has a molecular weight of 277.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 18736126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).