N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

C13H23NO — CID 142256484

IUPACN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCOC1=CC=CC(CCNC(C)C)=CC1.[H][H]
InChIInChI=1S/C13H21NO.H2/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12;/h4-7,11,14H,8-10H2,1-3H3;1H
InChIKeyDIIWHLADUCVPEM-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen

N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (PubChem CID 142256484) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
PubChem CID142256484
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
SMILESCOC1=CC=CC(CCNC(C)C)=CC1.[H][H]
InChIInChI=1S/C13H21NO.H2/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12;/h4-7,11,14H,8-10H2,1-3H3;1H
InChIKeyDIIWHLADUCVPEM-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89688710
2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
CID 142206940
2-(5-methoxycyclohepta-1,4,6-trien-1-yl)-N-methylethanamine
CID 142207085
ethane;2-(4-methoxycyclohepta-1,3,5,6-tetraen-1-yl)-N-methylethanamine
CID 142207298
N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 142256390
(4Z,6E)-6-methoxy-3-methylidene-N-propan-2-ylocta-4,6-dien-1-amine
CID 142960679
(E)-6-methoxy-4-methylidene-N-propan-2-yl-2-prop-1-en-2-ylhex-2-en-1-amine
CID 143394697
1-(3-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
CID 143401874
2-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
N-tert-butyl-3-(4-ethylcyclohepta-1,3,5-trien-1-yl)oxypentan-1-amine
CID 145396578
(3Z,5E,6Z)-5-ethylidene-7-methoxy-N-methyl-9-methylidene-3-prop-1-en-2-ylundeca-3,6,10-trien-1-amine
CID 155746533
N-methyl-2-(oxepin-4-yl)ethanamine
CID 156063341

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The IUPAC name of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen (CID 142256484) is N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen.
What is the SMILES notation for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The canonical SMILES for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is COC1=CC=CC(CCNC(C)C)=CC1.[H][H].
What is the InChIKey of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
The InChIKey is DIIWHLADUCVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.H2/c1-11(2)14-10-9-12-5-4-6-13(15-3)8-7-12;/h4-7,11,14H,8-10H2,1-3H3;1H.
What are the key properties of N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen?
N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen has a molecular weight of 209.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxycyclohepta-1,4,6-trien-1-yl)ethyl]propan-2-amine;molecular hydrogen is sourced from PubChem (CID 142256484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).