N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride

C19H34ClN3 — CID 45263553

IUPACN'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCC1CCCc2ccccc21
InChIInChI=1S/C19H33N3.ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;/h1-2,8,11,18,21-22H,3-7,9-10,12-16,20H2;1H
InChIKeyVZSAVTFODUKZCZ-UHFFFAOYSA-N
MW339.96 g/mol
LogP3.23
Rot. Bonds11

About N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride

N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride (PubChem CID 45263553) has the molecular formula C19H34ClN3 and a molecular weight of 339.96 g/mol. Its IUPAC name is N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
PubChem CID45263553
Molecular FormulaC19H34ClN3
Molecular Weight339.96 g/mol
Exact Mass339.24
IUPAC NameN'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCC1CCCc2ccccc21
InChIInChI=1S/C19H33N3.ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;/h1-2,8,11,18,21-22H,3-7,9-10,12-16,20H2;1H
InChIKeyVZSAVTFODUKZCZ-UHFFFAOYSA-N
XLogP3.23
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.96
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride (CID 45263553) is N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNCC1CCCc2ccccc21.
What is the InChIKey of N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is VZSAVTFODUKZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3.ClH/c20-12-3-4-13-21-14-5-6-15-22-16-18-10-7-9-17-8-1-2-11-19(17)18;/h1-2,8,11,18,21-22H,3-7,9-10,12-16,20H2;1H.
What are the key properties of N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride?
N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 339.96 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45263553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).