N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine

C34H36N2O2 — CID 44531760

IUPACN,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
SMILESC#CCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC#C)ccc2ccccc12
InChIInChI=1S/C34H36N2O2/c1-3-23-37-33-19-17-27-13-7-9-15-29(27)31(33)25-35-21-11-5-6-12-22-36-26-32-30-16-10-8-14-28(30)18-20-34(32)38-24-4-2/h1-2,7-10,13-20,35-36H,5-6,11-12,21-26H2
InChIKeyOLRBDOAHUHOXAG-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.46
Rot. Bonds15

About N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine

N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine (PubChem CID 44531760) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
PubChem CID44531760
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC NameN,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine
SMILESC#CCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC#C)ccc2ccccc12
InChIInChI=1S/C34H36N2O2/c1-3-23-37-33-19-17-27-13-7-9-15-29(27)31(33)25-35-21-11-5-6-12-22-36-26-32-30-16-10-8-14-28(30)18-20-34(32)38-24-4-2/h1-2,7-10,13-20,35-36H,5-6,11-12,21-26H2
InChIKeyOLRBDOAHUHOXAG-UHFFFAOYSA-N
XLogP6.46
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
N,N'-bis[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531940
N-[(2-ethoxynaphthalen-1-yl)methyl]octan-1-amine
CID 4722807
N,N'-bis[[2-(cyclopropylmethoxy)naphthalen-1-yl]methyl]hexane-1,6-diamine
CID 44531762
(2R)-N-[(2-prop-2-ynoxynaphthalen-1-yl)methyl]butan-2-amine
CID 94074371
N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]octan-1-amine
CID 54807559
1-prop-2-enyl-2-prop-2-ynoxynaphthalene
CID 71425133
N'-[(2-ethoxynaphthalen-1-yl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215613
2-prop-2-ynoxy-1-(2-prop-2-ynoxynaphthalen-1-yl)naphthalene
CID 11175897
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]pentan-1-amine
CID 4722236
N,N'-bis[(2-propan-2-yloxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531928
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]heptan-1-amine;hydrochloride
CID 17054858

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine (CID 44531760) is N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine is C#CCOc1ccc2ccccc2c1CNCCCCCCNCc1c(OCC#C)ccc2ccccc12.
What is the InChIKey of N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
The InChIKey is OLRBDOAHUHOXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-3-23-37-33-19-17-27-13-7-9-15-29(27)31(33)25-35-21-11-5-6-12-22-36-26-32-30-16-10-8-14-28(30)18-20-34(32)38-24-4-2/h1-2,7-10,13-20,35-36H,5-6,11-12,21-26H2.
What are the key properties of N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine?
N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine has a molecular weight of 504.67 g/mol, XLogP of 6.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2-prop-2-ynoxynaphthalen-1-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 44531760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).