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

C16H36ClN5 — CID 52941899

IUPACN-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCNCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C16H35N5.ClH/c17-9-6-12-18-10-4-5-11-19-13-7-15-21-16-8-2-1-3-14-20-16;/h18-19H,1-15,17H2,(H,20,21);1H
InChIKeyMLFZEPLCTRUYCS-UHFFFAOYSA-N
MW333.95 g/mol
LogP1.67
Rot. Bonds12

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

N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride (PubChem CID 52941899) has the molecular formula C16H36ClN5 and a molecular weight of 333.95 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
PubChem CID52941899
Molecular FormulaC16H36ClN5
Molecular Weight333.95 g/mol
Exact Mass333.27
IUPAC NameN-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCNCCCCNCCCNC1=NCCCCC1
InChIInChI=1S/C16H35N5.ClH/c17-9-6-12-18-10-4-5-11-19-13-7-15-21-16-8-2-1-3-14-20-16;/h18-19H,1-15,17H2,(H,20,21);1H
InChIKeyMLFZEPLCTRUYCS-UHFFFAOYSA-N
XLogP1.67
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.95
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride (CID 52941899) is N-(3-aminopropyl)-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-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride is Cl.NCCCNCCCCNCCCNC1=NCCCCC1.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
The InChIKey is MLFZEPLCTRUYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.ClH/c17-9-6-12-18-10-4-5-11-19-13-7-15-21-16-8-2-1-3-14-20-16;/h18-19H,1-15,17H2,(H,20,21);1H.
What are the key properties of N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride?
N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride has a molecular weight of 333.95 g/mol, XLogP of 1.67, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 52941899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).