N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine

C21H31NO — CID 54849942

IUPACN-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine
SMILESCCCCCCCOc1ccc2ccccc2c1CNC(C)C
InChIInChI=1S/C21H31NO/c1-4-5-6-7-10-15-23-21-14-13-18-11-8-9-12-19(18)20(21)16-22-17(2)3/h8-9,11-14,17,22H,4-7,10,15-16H2,1-3H3
InChIKeyNVHJVLBPETUZJC-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.69
Rot. Bonds10

About N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine

N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine (PubChem CID 54849942) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine
PubChem CID54849942
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine
SMILESCCCCCCCOc1ccc2ccccc2c1CNC(C)C
InChIInChI=1S/C21H31NO/c1-4-5-6-7-10-15-23-21-14-13-18-11-8-9-12-19(18)20(21)16-22-17(2)3/h8-9,11-14,17,22H,4-7,10,15-16H2,1-3H3
InChIKeyNVHJVLBPETUZJC-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hexoxynaphthalen-1-yl)methyl]propan-2-amine
CID 54849913
N-[(2-octoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54803978
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
1-(bromomethyl)-2-hexoxynaphthalene
CID 43505804
1-(chloromethyl)-2-heptoxynaphthalene
CID 43505662
(1S)-1-phenyl-N-[(2-propoxynaphthalen-1-yl)methyl]ethanamine
CID 29225446
N-[(2-hexoxynaphthalen-1-yl)methyl]prop-2-en-1-amine
CID 54849892
N-[(2-butoxynaphthalen-1-yl)methyl]-1-phenylpropan-1-amine
CID 54848983
N-[(2-phenylmethoxynaphthalen-1-yl)methyl]propan-2-amine;hydrochloride
CID 17155735
N-[[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]propan-2-amine
CID 43505572
N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]octan-1-amine
CID 54807559
N-[[2-[(E)-3-chloroprop-2-enoxy]naphthalen-1-yl]methyl]propan-2-amine
CID 60888087

Frequently Asked Questions

What is the IUPAC name of N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine?
The IUPAC name of N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine (CID 54849942) is N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine is CCCCCCCOc1ccc2ccccc2c1CNC(C)C.
What is the InChIKey of N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine?
The InChIKey is NVHJVLBPETUZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-5-6-7-10-15-23-21-14-13-18-11-8-9-12-19(18)20(21)16-22-17(2)3/h8-9,11-14,17,22H,4-7,10,15-16H2,1-3H3.
What are the key properties of N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine?
N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine has a molecular weight of 313.49 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-heptoxynaphthalen-1-yl)methyl]propan-2-amine is sourced from PubChem (CID 54849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).