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

C13H29ClN4 — CID 52947155

IUPACN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C13H28N4.ClH/c14-8-3-5-9-15-10-6-12-17-13-7-2-1-4-11-16-13;/h15H,1-12,14H2,(H,16,17);1H
InChIKeyIIKBFMUKBMRUFA-UHFFFAOYSA-N
MW276.86 g/mol
LogP1.69
Rot. Bonds8

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

N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride (PubChem CID 52947155) has the molecular formula C13H29ClN4 and a molecular weight of 276.86 g/mol. Its IUPAC name is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
PubChem CID52947155
Molecular FormulaC13H29ClN4
Molecular Weight276.86 g/mol
Exact Mass276.21
IUPAC NameN'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C13H28N4.ClH/c14-8-3-5-9-15-10-6-12-17-13-7-2-1-4-11-16-13;/h15H,1-12,14H2,(H,16,17);1H
InChIKeyIIKBFMUKBMRUFA-UHFFFAOYSA-N
XLogP1.69
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.86
LogP ≤ 51.69
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]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride (CID 52947155) is N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCNC1=NCCCCC1.
What is the InChIKey of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
The InChIKey is IIKBFMUKBMRUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.ClH/c14-8-3-5-9-15-10-6-12-17-13-7-2-1-4-11-16-13;/h15H,1-12,14H2,(H,16,17);1H.
What are the key properties of N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride has a molecular weight of 276.86 g/mol, XLogP of 1.69, 8 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]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 52947155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).