N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride

C14H25ClFN3 — CID 45265038

IUPACN'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCNCc1ccc(F)cc1
InChIInChI=1S/C14H24FN3.ClH/c15-14-6-4-13(5-7-14)12-18-11-3-10-17-9-2-1-8-16;/h4-7,17-18H,1-3,8-12,16H2;1H
InChIKeyCSDIYIGXCKLXDM-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.06
Rot. Bonds10

About N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride

N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride (PubChem CID 45265038) has the molecular formula C14H25ClFN3 and a molecular weight of 289.83 g/mol. Its IUPAC name is N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride
PubChem CID45265038
Molecular FormulaC14H25ClFN3
Molecular Weight289.83 g/mol
Exact Mass289.17
IUPAC NameN'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCNCc1ccc(F)cc1
InChIInChI=1S/C14H24FN3.ClH/c15-14-6-4-13(5-7-14)12-18-11-3-10-17-9-2-1-8-16;/h4-7,17-18H,1-3,8-12,16H2;1H
InChIKeyCSDIYIGXCKLXDM-UHFFFAOYSA-N
XLogP2.06
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.06
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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Related Compounds

Plerixafor
CID 65015
N-Methylbenzylamine
CID 7669
N-Benzylphenethylamine
CID 65055
1-Benzylpiperazine
CID 75994
4-Fluorobenzylamine
CID 67326
Dibenzylamine
CID 7656
Benzathine
CID 8793
Benzyl triethylammonium chloride
CID 66133
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
CID 2728761
N-Benzylethylenediamine
CID 77801

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride (CID 45265038) is N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCNCc1ccc(F)cc1.
What is the InChIKey of N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride?
The InChIKey is CSDIYIGXCKLXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN3.ClH/c15-14-6-4-13(5-7-14)12-18-11-3-10-17-9-2-1-8-16;/h4-7,17-18H,1-3,8-12,16H2;1H.
What are the key properties of N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride?
N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride has a molecular weight of 289.83 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(4-fluorophenyl)methylamino]propyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45265038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).