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

C14H31ClN4 — CID 52943520

IUPACN'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNC1=NCCCCC1
InChIInChI=1S/C14H30N4.ClH/c15-9-3-5-10-16-11-6-7-13-18-14-8-2-1-4-12-17-14;/h16H,1-13,15H2,(H,17,18);1H
InChIKeyHNIBKFRNRPWEOA-UHFFFAOYSA-N
MW290.88 g/mol
LogP2.08
Rot. Bonds9

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

N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride (PubChem CID 52943520) has the molecular formula C14H31ClN4 and a molecular weight of 290.88 g/mol. Its IUPAC name is N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride
PubChem CID52943520
Molecular FormulaC14H31ClN4
Molecular Weight290.88 g/mol
Exact Mass290.22
IUPAC NameN'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNC1=NCCCCC1
InChIInChI=1S/C14H30N4.ClH/c15-9-3-5-10-16-11-6-7-13-18-14-8-2-1-4-12-17-14;/h16H,1-13,15H2,(H,17,18);1H
InChIKeyHNIBKFRNRPWEOA-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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride (CID 52943520) is N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNC1=NCCCCC1.
What is the InChIKey of N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is HNIBKFRNRPWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.ClH/c15-9-3-5-10-16-11-6-7-13-18-14-8-2-1-4-12-17-14;/h16H,1-13,15H2,(H,17,18);1H.
What are the key properties of N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride?
N'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-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'-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 52943520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).