N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride

C21H44ClN3 — CID 90674828

IUPACN'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C21H43N3.ClH/c22-13-7-14-23-15-8-16-24-21(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20;/h19-21,23-24H,1-18,22H2;1H
InChIKeySLWPUCZWFSFDFN-UHFFFAOYSA-N
MW374.06 g/mol
LogP4.64
Rot. Bonds12

About N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride

N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674828) has the molecular formula C21H44ClN3 and a molecular weight of 374.06 g/mol. Its IUPAC name is N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674828
Molecular FormulaC21H44ClN3
Molecular Weight374.06 g/mol
Exact Mass373.32
IUPAC NameN'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C21H43N3.ClH/c22-13-7-14-23-15-8-16-24-21(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20;/h19-21,23-24H,1-18,22H2;1H
InChIKeySLWPUCZWFSFDFN-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'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride (CID 90674828) is N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC(CC1CCCCC1)CC1CCCCC1.
What is the InChIKey of N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is SLWPUCZWFSFDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3.ClH/c22-13-7-14-23-15-8-16-24-21(17-19-9-3-1-4-10-19)18-20-11-5-2-6-12-20;/h19-21,23-24H,1-18,22H2;1H.
What are the key properties of N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-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'-[3-(1,3-dicyclohexylpropan-2-ylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).