N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride

C12H27ClN4 — CID 52946533

IUPACN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C12H26N4.ClH/c13-7-4-8-14-9-5-11-16-12-6-2-1-3-10-15-12;/h14H,1-11,13H2,(H,15,16);1H
InChIKeyUHXBMNVGSWQQAP-UHFFFAOYSA-N
MW262.83 g/mol
LogP1.30
Rot. Bonds7

About N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride

N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 52946533) has the molecular formula C12H27ClN4 and a molecular weight of 262.83 g/mol. Its IUPAC name is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID52946533
Molecular FormulaC12H27ClN4
Molecular Weight262.83 g/mol
Exact Mass262.19
IUPAC NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C12H26N4.ClH/c13-7-4-8-14-9-5-11-16-12-6-2-1-3-10-15-12;/h14H,1-11,13H2,(H,15,16);1H
InChIKeyUHXBMNVGSWQQAP-UHFFFAOYSA-N
XLogP1.30
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.83
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride (CID 52946533) is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC1=NCCCCC1.
What is the InChIKey of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is UHXBMNVGSWQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.ClH/c13-7-4-8-14-9-5-11-16-12-6-2-1-3-10-15-12;/h14H,1-11,13H2,(H,15,16);1H.
What are the key properties of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 262.83 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 52946533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).