N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine

C15H31N3 — CID 139454441

IUPACN'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine
SMILESCC(C)C(NCCN)/C1=C/C(C)(N)CCCCC1
InChIInChI=1S/C15H31N3/c1-12(2)14(18-10-9-16)13-7-5-4-6-8-15(3,17)11-13/h11-12,14,18H,4-10,16-17H2,1-3H3/b13-11+
InChIKeyHFQVAMBAPANKJI-ACCUITESSA-N
MW253.43 g/mol
LogP2.17
Rot. Bonds5

About N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine

N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine (PubChem CID 139454441) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine
PubChem CID139454441
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC NameN'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine
SMILESCC(C)C(NCCN)/C1=C/C(C)(N)CCCCC1
InChIInChI=1S/C15H31N3/c1-12(2)14(18-10-9-16)13-7-5-4-6-8-15(3,17)11-13/h11-12,14,18H,4-10,16-17H2,1-3H3/b13-11+
InChIKeyHFQVAMBAPANKJI-ACCUITESSA-N
XLogP2.17
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine (CID 139454441) is N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine is CC(C)C(NCCN)/C1=C/C(C)(N)CCCCC1.
What is the InChIKey of N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine?
The InChIKey is HFQVAMBAPANKJI-ACCUITESSA-N. The full InChI is InChI=1S/C15H31N3/c1-12(2)14(18-10-9-16)13-7-5-4-6-8-15(3,17)11-13/h11-12,14,18H,4-10,16-17H2,1-3H3/b13-11+.
What are the key properties of N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine?
N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine has a molecular weight of 253.43 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(1Z)-3-amino-3-methylcycloocten-1-yl]-2-methylpropyl]ethane-1,2-diamine is sourced from PubChem (CID 139454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).