N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine

C17H20N2O — CID 116641053

IUPACN-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC)c2ccccc12
InChIInChI=1S/C17H20N2O/c1-3-4-11-19-16(12-18)14-9-10-17(20-2)15-8-6-5-7-13(14)15/h1,5-10,16,19H,4,11-12,18H2,2H3
InChIKeyJBKVYVCAMPPHMS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.46
Rot. Bonds6

About N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine

N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine (PubChem CID 116641053) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine
PubChem CID116641053
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC NameN-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC)c2ccccc12
InChIInChI=1S/C17H20N2O/c1-3-4-11-19-16(12-18)14-9-10-17(20-2)15-8-6-5-7-13(14)15/h1,5-10,16,19H,4,11-12,18H2,2H3
InChIKeyJBKVYVCAMPPHMS-UHFFFAOYSA-N
XLogP2.46
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-methoxynaphthalen-1-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616035
1-(2-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380773
N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
CID 116641174
1-(4-methoxynaphthalen-1-yl)-3-methyl-N-propylbutan-1-amine
CID 43494411
N-ethyl-1-(2,3,4-trimethoxyphenyl)pent-4-yn-1-amine
CID 115859372
N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
CID 116641279
1-(2,4-dimethoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381166
N-[2-(dimethylamino)ethyl]-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 65385216
1-(2,5-dimethoxyphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643369
N-ethyl-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 62066193
N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 116641197
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine (CID 116641053) is N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine is C#CCCNC(CN)c1ccc(OC)c2ccccc12.
What is the InChIKey of N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine?
The InChIKey is JBKVYVCAMPPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-4-11-19-16(12-18)14-9-10-17(20-2)15-8-6-5-7-13(14)15/h1,5-10,16,19H,4,11-12,18H2,2H3.
What are the key properties of N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine?
N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine has a molecular weight of 268.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 116641053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).