methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid

C14H18N2O2 — CID 154362582

IUPACmethyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid
SMILESC#CCN(c1cccc(N(C)C(=O)O)c1)C(C)C
InChIInChI=1S/C14H18N2O2/c1-5-9-16(11(2)3)13-8-6-7-12(10-13)15(4)14(17)18/h1,6-8,10-11H,9H2,2-4H3,(H,17,18)
InChIKeyFHHKBHIPKFTMMC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.65
Rot. Bonds4

About methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid

methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid (PubChem CID 154362582) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid
PubChem CID154362582
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid
SMILESC#CCN(c1cccc(N(C)C(=O)O)c1)C(C)C
InChIInChI=1S/C14H18N2O2/c1-5-9-16(11(2)3)13-8-6-7-12(10-13)15(4)14(17)18/h1,6-8,10-11H,9H2,2-4H3,(H,17,18)
InChIKeyFHHKBHIPKFTMMC-UHFFFAOYSA-N
XLogP2.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl-(3-pentan-2-ylphenyl)carbamic acid
CID 57234831
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
[4-[bis(prop-2-ynyl)amino]-3,5-dimethylphenyl]-methylcarbamic acid;[2-[bis(prop-2-ynyl)amino]-5-methylphenyl]-methylcarbamic acid
CID 163754764
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
methyl-(3-pentan-2-ylphenyl)carbamic acid;methyl-(2-propan-2-ylphenyl)carbamic acid
CID 158487142
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
1-N,3-N-bis(3-methylbutyl)-1-N,3-N-di(propan-2-yl)benzene-1,3-diamine
CID 135274435
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
methyl-[3-(3-methylbenzoyl)phenyl]carbamic acid
CID 67683121
N-(3-cyanophenyl)-N,2-dimethylpentanamide
CID 55151892
formic acid;methyl(phenyl)carbamic acid
CID 161284118

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid?
The IUPAC name of methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid (CID 154362582) is methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid.
What is the SMILES notation for methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid?
The canonical SMILES for methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid is C#CCN(c1cccc(N(C)C(=O)O)c1)C(C)C.
What is the InChIKey of methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid?
The InChIKey is FHHKBHIPKFTMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-9-16(11(2)3)13-8-6-7-12(10-13)15(4)14(17)18/h1,6-8,10-11H,9H2,2-4H3,(H,17,18).
What are the key properties of methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid?
methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid has a molecular weight of 246.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[propan-2-yl(prop-2-ynyl)amino]phenyl]carbamic acid is sourced from PubChem (CID 154362582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).