N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide

C16H20N2O — CID 107002397

IUPACN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)C1CC1(C)C
InChIInChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)9-14(11)18-15(19)13-10-16(13,2)3/h6-7,9,13H,8,10,17H2,1-3H3,(H,18,19)
InChIKeySNYCZFIYCKHYDI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.29
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide

N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 107002397) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID107002397
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCc1ccc(C#CCN)cc1NC(=O)C1CC1(C)C
InChIInChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)9-14(11)18-15(19)13-10-16(13,2)3/h6-7,9,13H,8,10,17H2,1-3H3,(H,18,19)
InChIKeySNYCZFIYCKHYDI-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181388
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107181414
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
CID 62760338
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 79161151
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 137467542
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-4-carboxamide
CID 79151985
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 107002397) is N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide is Cc1ccc(C#CCN)cc1NC(=O)C1CC1(C)C.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is SNYCZFIYCKHYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)9-14(11)18-15(19)13-10-16(13,2)3/h6-7,9,13H,8,10,17H2,1-3H3,(H,18,19).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 256.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 107002397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).