N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride

C21H44ClN3 — CID 90674834

IUPACN'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C21H43N3.ClH/c22-15-16-23-17-18-24-21(13-11-19-7-3-1-4-8-19)14-12-20-9-5-2-6-10-20;/h19-21,23-24H,1-18,22H2;1H
InChIKeyPQMOLPWIMIYTNG-UHFFFAOYSA-N
MW374.06 g/mol
LogP4.64
Rot. Bonds12

About N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride

N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride (PubChem CID 90674834) has the molecular formula C21H44ClN3 and a molecular weight of 374.06 g/mol. Its IUPAC name is N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride
PubChem CID90674834
Molecular FormulaC21H44ClN3
Molecular Weight374.06 g/mol
Exact Mass373.32
IUPAC NameN'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCNCCNC(CCC1CCCCC1)CCC1CCCCC1
InChIInChI=1S/C21H43N3.ClH/c22-15-16-23-17-18-24-21(13-11-19-7-3-1-4-8-19)14-12-20-9-5-2-6-10-20;/h19-21,23-24H,1-18,22H2;1H
InChIKeyPQMOLPWIMIYTNG-UHFFFAOYSA-N
XLogP4.64
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.06
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride (CID 90674834) is N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride is Cl.NCCNCCNC(CCC1CCCCC1)CCC1CCCCC1.
What is the InChIKey of N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is PQMOLPWIMIYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3.ClH/c22-15-16-23-17-18-24-21(13-11-19-7-3-1-4-8-19)14-12-20-9-5-2-6-10-20;/h19-21,23-24H,1-18,22H2;1H.
What are the key properties of N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride?
N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 374.06 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,5-dicyclohexylpentan-3-ylamino)ethyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 90674834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).