N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride

C23H37ClN4 — CID 45263554

IUPACN'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc2c(CNCCCCNCCCCN3CCNCC3)cccc2c1
InChIInChI=1S/C23H36N4.ClH/c1-2-11-23-21(8-1)9-7-10-22(23)20-26-14-4-3-12-24-13-5-6-17-27-18-15-25-16-19-27;/h1-2,7-11,24-26H,3-6,12-20H2;1H
InChIKeyIQBNBKHACDRHQM-UHFFFAOYSA-N
MW405.03 g/mol
LogP3.41
Rot. Bonds12

About N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride

N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride (PubChem CID 45263554) has the molecular formula C23H37ClN4 and a molecular weight of 405.03 g/mol. Its IUPAC name is N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
PubChem CID45263554
Molecular FormulaC23H37ClN4
Molecular Weight405.03 g/mol
Exact Mass404.27
IUPAC NameN'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
SMILESCl.c1ccc2c(CNCCCCNCCCCN3CCNCC3)cccc2c1
InChIInChI=1S/C23H36N4.ClH/c1-2-11-23-21(8-1)9-7-10-22(23)20-26-14-4-3-12-24-13-5-6-17-27-18-15-25-16-19-27;/h1-2,7-11,24-26H,3-6,12-20H2;1H
InChIKeyIQBNBKHACDRHQM-UHFFFAOYSA-N
XLogP3.41
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 53.41
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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Related Compounds

N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 115230560
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
N'-[4-(naphthalen-1-ylmethylamino)butyl]butane-1,4-diamine
CID 11255033
1-[2-(naphthalen-1-ylmethoxy)ethyl]piperazine
CID 82353012
N-[(2-chlorophenyl)methyl]-2-piperazin-1-ylethanamine
CID 18778415
N-(naphthalen-1-ylmethyl)decan-1-amine;hydrochloride
CID 118513338
N-[2-(2-fluorophenyl)ethyl]-3-piperazin-1-ylpropan-1-amine
CID 115230606
N-(naphthalen-1-ylmethyl)-2-piperidin-4-ylethanamine
CID 115211649
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895
CID 59694789
CID 59694789
N-methyl-N'-(naphthalen-1-ylmethyl)propane-1,3-diamine
CID 4720020
N-(naphthalen-1-ylmethyl)-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 172895290

Frequently Asked Questions

What is the IUPAC name of N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride (CID 45263554) is N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride is Cl.c1ccc2c(CNCCCCNCCCCN3CCNCC3)cccc2c1.
What is the InChIKey of N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
The InChIKey is IQBNBKHACDRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4.ClH/c1-2-11-23-21(8-1)9-7-10-22(23)20-26-14-4-3-12-24-13-5-6-17-27-18-15-25-16-19-27;/h1-2,7-11,24-26H,3-6,12-20H2;1H.
What are the key properties of N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride?
N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride has a molecular weight of 405.03 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45263554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).