N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine

C9H15ClN2 — CID 163441879

IUPACN'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
SMILESNCCNCC1C=C(Cl)C=CC1
InChIInChI=1S/C9H15ClN2/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1,3,6,8,12H,2,4-5,7,11H2
InChIKeyAZGHYDOTOSHODX-UHFFFAOYSA-N
MW186.69 g/mol
LogP1.23
Rot. Bonds4

About N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine

N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine (PubChem CID 163441879) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
PubChem CID163441879
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC NameN'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine
SMILESNCCNCC1C=C(Cl)C=CC1
InChIInChI=1S/C9H15ClN2/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1,3,6,8,12H,2,4-5,7,11H2
InChIKeyAZGHYDOTOSHODX-UHFFFAOYSA-N
XLogP1.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine (CID 163441879) is N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine is NCCNCC1C=C(Cl)C=CC1.
What is the InChIKey of N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
The InChIKey is AZGHYDOTOSHODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1,3,6,8,12H,2,4-5,7,11H2.
What are the key properties of N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine?
N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine has a molecular weight of 186.69 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorocyclohexa-2,4-dien-1-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 163441879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).