N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine

C13H22N2 — CID 142257717

IUPACN-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCC1=CCC=NC=C1
InChIInChI=1S/C13H22N2/c1-3-4-11-15(2)12-8-13-6-5-9-14-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3
InChIKeyNASZPYDQASZWAR-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.02
Rot. Bonds6

About N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine

N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine (PubChem CID 142257717) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine
PubChem CID142257717
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CCC1=CCC=NC=C1
InChIInChI=1S/C13H22N2/c1-3-4-11-15(2)12-8-13-6-5-9-14-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3
InChIKeyNASZPYDQASZWAR-UHFFFAOYSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide
CID 87631280
N,3-bis(ethenyl)-N'-methyl-2-methylidenehex-3-ene-1,6-diimine
CID 90904084
5-ethyl-3H-azepine
CID 90996471
N-methyl-2-(2-methyl-1-propan-2-yl-2H-pyrrol-3-ylidene)ethanimine
CID 91253432
2-(2-methylpropyl)-8H-cyclohepta[c]pyridin-2-ium
CID 91342098
3-ethenyl-N-methyl-4-methylidene-N'-prop-1-enylpent-2-ene-1,5-diimine
CID 91546937
N-methyl-2-methylidene-N-[(Z)-2-(propylideneamino)prop-1-enyl]pent-3-en-1-amine
CID 123320059
N-butyl-N,6,6-trimethylazepin-4-amine
CID 123334554
Methyl-(2-prop-2-enylpenta-1,3-dienyl)-propylideneazanium
CID 123564134
(4-Ethyl-5-methylocta-2,4,6-trien-3-yl)-methyl-propylideneazanium
CID 123849884
(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
CID 136621642
(Z)-N,N-dimethyl-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-1-amine
CID 141951181

Frequently Asked Questions

What is the IUPAC name of N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine (CID 142257717) is N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine is CCCCN(C)CCC1=CCC=NC=C1.
What is the InChIKey of N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine?
The InChIKey is NASZPYDQASZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-4-11-15(2)12-8-13-6-5-9-14-10-7-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3.
What are the key properties of N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine?
N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine has a molecular weight of 206.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3H-azepin-5-yl)ethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 142257717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).