N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride

C29H36ClN3 — CID 44531846

IUPACN'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCN(CCCNCc1ccc2ccccc2c1)CCCNCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C29H35N3.ClH/c1-32(18-6-16-30-22-24-12-14-26-8-2-4-10-28(26)20-24)19-7-17-31-23-25-13-15-27-9-3-5-11-29(27)21-25;/h2-5,8-15,20-21,30-31H,6-7,16-19,22-23H2,1H3;1H
InChIKeyCDKHVMARQYMVCG-UHFFFAOYSA-N
MW462.08 g/mol
LogP6.01
Rot. Bonds12

About N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride

N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride (PubChem CID 44531846) has the molecular formula C29H36ClN3 and a molecular weight of 462.08 g/mol. Its IUPAC name is N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride
PubChem CID44531846
Molecular FormulaC29H36ClN3
Molecular Weight462.08 g/mol
Exact Mass461.26
IUPAC NameN'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride
SMILESCN(CCCNCc1ccc2ccccc2c1)CCCNCc1ccc2ccccc2c1.Cl
InChIInChI=1S/C29H35N3.ClH/c1-32(18-6-16-30-22-24-12-14-26-8-2-4-10-28(26)20-24)19-7-17-31-23-25-13-15-27-9-3-5-11-29(27)21-25;/h2-5,8-15,20-21,30-31H,6-7,16-19,22-23H2,1H3;1H
InChIKeyCDKHVMARQYMVCG-UHFFFAOYSA-N
XLogP6.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.08
LogP ≤ 56.01
H-Bond Donors ≤ 52
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'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride (CID 44531846) is N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride is CN(CCCNCc1ccc2ccccc2c1)CCCNCc1ccc2ccccc2c1.Cl.
What is the InChIKey of N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is CDKHVMARQYMVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3.ClH/c1-32(18-6-16-30-22-24-12-14-26-8-2-4-10-28(26)20-24)19-7-17-31-23-25-13-15-27-9-3-5-11-29(27)21-25;/h2-5,8-15,20-21,30-31H,6-7,16-19,22-23H2,1H3;1H.
What are the key properties of N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride?
N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 462.08 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(naphthalen-2-ylmethyl)-N'-[3-(naphthalen-2-ylmethylamino)propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 44531846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).