4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C16H25N3O — CID 104930170

IUPAC4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN[C@@H](C)C1CCCC1
InChIInChI=1S/C16H25N3O/c1-11-9-14(16(17)19-20)7-8-15(11)10-18-12(2)13-5-3-4-6-13/h7-9,12-13,18,20H,3-6,10H2,1-2H3,(H2,17,19)/t12-/m0/s1
InChIKeyDOCAQBMGPKBKQH-LBPRGKRZSA-N
MW275.40 g/mol
LogP2.76
Rot. Bonds5

About 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 104930170) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID104930170
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN[C@@H](C)C1CCCC1
InChIInChI=1S/C16H25N3O/c1-11-9-14(16(17)19-20)7-8-15(11)10-18-12(2)13-5-3-4-6-13/h7-9,12-13,18,20H,3-6,10H2,1-2H3,(H2,17,19)/t12-/m0/s1
InChIKeyDOCAQBMGPKBKQH-LBPRGKRZSA-N
XLogP2.76
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
2-[(1-cyclopentylethylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029528
1-cyclohexyl-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 63479047
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
3-[(1-cyclohexylethylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116941
4-[[(2,2-dimethylcyclohexyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482995
4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 114483025
4-[2-[[(1R)-1-cyclopentylethyl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 81389569
N'-hydroxy-4-[[(3-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzenecarboximidamide
CID 106136351

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 104930170) is 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN[C@@H](C)C1CCCC1.
What is the InChIKey of 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is DOCAQBMGPKBKQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-9-14(16(17)19-20)7-8-15(11)10-18-12(2)13-5-3-4-6-13/h7-9,12-13,18,20H,3-6,10H2,1-2H3,(H2,17,19)/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 275.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 104930170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).