N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine

C25H36N2O — CID 143950852

IUPACN-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
SMILESC=CNc1cccc(OC2c3ccccc3C[C@H]2C)c1.CCCCC(N)CC
InChIInChI=1S/C18H19NO.C7H17N/c1-3-19-15-8-6-9-16(12-15)20-18-13(2)11-14-7-4-5-10-17(14)18;1-3-5-6-7(8)4-2/h3-10,12-13,18-19H,1,11H2,2H3;7H,3-6,8H2,1-2H3/t13-,18?;/m1./s1
InChIKeyMVKVLPGSQJCBFT-VCJQCBJBSA-N
MW380.58 g/mol
LogP6.47
Rot. Bonds8

About N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine

N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine (PubChem CID 143950852) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine.

Molecular Properties

Compound NameN-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
PubChem CID143950852
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC NameN-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine
SMILESC=CNc1cccc(OC2c3ccccc3C[C@H]2C)c1.CCCCC(N)CC
InChIInChI=1S/C18H19NO.C7H17N/c1-3-19-15-8-6-9-16(12-15)20-18-13(2)11-14-7-4-5-10-17(14)18;1-3-5-6-7(8)4-2/h3-10,12-13,18-19H,1,11H2,2H3;7H,3-6,8H2,1-2H3/t13-,18?;/m1./s1
InChIKeyMVKVLPGSQJCBFT-VCJQCBJBSA-N
XLogP6.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine
CID 143950514
3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]benzamide
CID 143950712
(2R)-1-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2,3-dihydro-1H-indene;hexan-3-amine
CID 143950943
ethane;(1R)-1-[4-fluoro-2-[(3Z)-penta-1,3-dien-2-yl]phenoxy]-2-methyl-1,2,3,4-tetrahydronaphthalene;heptan-3-amine
CID 143950504
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170
N,N-dimethyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanamine;methylcyclohexane
CID 143950720
(2R)-1-ethoxy-2-methyl-2,3-dihydro-1H-indene
CID 59880475
N-methyl-1-(3-phenylphenoxy)-2,3-dihydro-1H-inden-2-amine
CID 19075653
1-N-(3-propan-2-yloxyphenyl)hexane-1,2-diamine
CID 83961389
N-[3-[[2-[(3-pentan-2-ylcycloheptyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetamide
CID 91487055
1-methyl-3-[3-[[2-[(4-propylcyclohexyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]urea
CID 91375576
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylheptan-2-yl]hydrazine
CID 105319335

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine?
The IUPAC name of N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine (CID 143950852) is N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine.
What is the SMILES notation for N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine?
The canonical SMILES for N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine is C=CNc1cccc(OC2c3ccccc3C[C@H]2C)c1.CCCCC(N)CC.
What is the InChIKey of N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine?
The InChIKey is MVKVLPGSQJCBFT-VCJQCBJBSA-N. The full InChI is InChI=1S/C18H19NO.C7H17N/c1-3-19-15-8-6-9-16(12-15)20-18-13(2)11-14-7-4-5-10-17(14)18;1-3-5-6-7(8)4-2/h3-10,12-13,18-19H,1,11H2,2H3;7H,3-6,8H2,1-2H3/t13-,18?;/m1./s1.
What are the key properties of N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine?
N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine has a molecular weight of 380.58 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]aniline;heptan-3-amine is sourced from PubChem (CID 143950852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).