N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine

C16H33N3 — CID 123355654

IUPACN'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine
SMILESNCCCCC1CCC=C(CCCNCCN)CC1
InChIInChI=1S/C16H33N3/c17-11-2-1-5-15-6-3-7-16(10-9-15)8-4-13-19-14-12-18/h7,15,19H,1-6,8-14,17-18H2
InChIKeyZCQPSHXVLHLORZ-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.56
Rot. Bonds10

About N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine

N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine (PubChem CID 123355654) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine
PubChem CID123355654
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC NameN'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine
SMILESNCCCCC1CCC=C(CCCNCCN)CC1
InChIInChI=1S/C16H33N3/c17-11-2-1-5-15-6-3-7-16(10-9-15)8-4-13-19-14-12-18/h7,15,19H,1-6,8-14,17-18H2
InChIKeyZCQPSHXVLHLORZ-UHFFFAOYSA-N
XLogP2.56
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine?
The IUPAC name of N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine (CID 123355654) is N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine is NCCCCC1CCC=C(CCCNCCN)CC1.
What is the InChIKey of N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine?
The InChIKey is ZCQPSHXVLHLORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c17-11-2-1-5-15-6-3-7-16(10-9-15)8-4-13-19-14-12-18/h7,15,19H,1-6,8-14,17-18H2.
What are the key properties of N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine?
N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine has a molecular weight of 267.46 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-(4-aminobutyl)cyclohepten-1-yl]propyl]ethane-1,2-diamine is sourced from PubChem (CID 123355654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).