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

C14H31ClN4 — CID 52943521

IUPACN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C14H30N4.ClH/c15-9-4-2-5-10-16-11-7-13-18-14-8-3-1-6-12-17-14;/h16H,1-13,15H2,(H,17,18);1H
InChIKeyCJNRVVWTJUYUTO-UHFFFAOYSA-N
MW290.88 g/mol
LogP2.08
Rot. Bonds9

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

N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride (PubChem CID 52943521) has the molecular formula C14H31ClN4 and a molecular weight of 290.88 g/mol. Its IUPAC name is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride
PubChem CID52943521
Molecular FormulaC14H31ClN4
Molecular Weight290.88 g/mol
Exact Mass290.22
IUPAC NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C14H30N4.ClH/c15-9-4-2-5-10-16-11-7-13-18-14-8-3-1-6-12-17-14;/h16H,1-13,15H2,(H,17,18);1H
InChIKeyCJNRVVWTJUYUTO-UHFFFAOYSA-N
XLogP2.08
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.88
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 3271879
CID 3271879
CID 24741837
CID 24741837
CID 52941899
CID 52941899
CID 2999391
CID 2999391
CID 2104726
CID 2104726
CID 49837664
CID 49837664
CID 52943520
CID 52943520
CID 52946533
CID 52946533
CID 52947155
CID 52947155
CID 52947156
CID 52947156

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride (CID 52943521) is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride is Cl.NCCCCCNCCCNC1=NCCCCC1.
What is the InChIKey of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride?
The InChIKey is CJNRVVWTJUYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.ClH/c15-9-4-2-5-10-16-11-7-13-18-14-8-3-1-6-12-17-14;/h16H,1-13,15H2,(H,17,18);1H.
What are the key properties of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride?
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 290.88 g/mol, XLogP of 2.08, 9 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]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 52943521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).