3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide

C12H16ClN3 — CID 63088227

IUPAC3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3/c1-16(7-8-2-3-8)11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H3,14,15)
InChIKeyAMIJEEIGRYGSHG-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.47
Rot. Bonds4

About 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide

3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide (PubChem CID 63088227) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
PubChem CID63088227
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CC2)c(Cl)c1
InChIInChI=1S/C12H16ClN3/c1-16(7-8-2-3-8)11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H3,14,15)
InChIKeyAMIJEEIGRYGSHG-UHFFFAOYSA-N
XLogP2.47
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
3-chloro-4-[cyclopropyl(cyclopropylmethyl)amino]benzenecarboximidamide
CID 64521360
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63692984
3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 63087384
3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide
CID 114243127
6-[cyclopropylmethyl(methyl)amino]pyridine-3-carboximidamide
CID 60985659
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzenecarboximidamide
CID 63087227
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
2-[cyclopropylmethyl(methyl)amino]-6-methylpyridine-4-carboximidamide
CID 114768906
3-chloro-N'-hydroxy-4-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarboximidamide
CID 77108514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide (CID 63088227) is 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide?
The InChIKey is AMIJEEIGRYGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-16(7-8-2-3-8)11-5-4-9(12(14)15)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H3,14,15).
What are the key properties of 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide?
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide has a molecular weight of 237.73 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 63088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).