N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane

C24H45ClN2 — CID 70573589

IUPACN-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane
SMILESCCC(C)Cl.CCCCC1CNc2ccccc21.CCCCNCCCC
InChIInChI=1S/C12H17N.C8H19N.C4H9Cl/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-3-5-7-9-8-6-4-2;1-3-4(2)5/h4-5,7-8,10,13H,2-3,6,9H2,1H3;9H,3-8H2,1-2H3;4H,3H2,1-2H3
InChIKeyRMJWGSMMCDATCF-UHFFFAOYSA-N
MW397.09 g/mol
LogP7.59
Rot. Bonds10

About N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane

N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane (PubChem CID 70573589) has the molecular formula C24H45ClN2 and a molecular weight of 397.09 g/mol. Its IUPAC name is N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane.

Molecular Properties

Compound NameN-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane
PubChem CID70573589
Molecular FormulaC24H45ClN2
Molecular Weight397.09 g/mol
Exact Mass396.33
IUPAC NameN-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane
SMILESCCC(C)Cl.CCCCC1CNc2ccccc21.CCCCNCCCC
InChIInChI=1S/C12H17N.C8H19N.C4H9Cl/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-3-5-7-9-8-6-4-2;1-3-4(2)5/h4-5,7-8,10,13H,2-3,6,9H2,1H3;9H,3-8H2,1-2H3;4H,3H2,1-2H3
InChIKeyRMJWGSMMCDATCF-UHFFFAOYSA-N
XLogP7.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.09
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]octan-1-amine
CID 115568760
N-(2,3-dihydro-1H-indol-3-ylmethyl)propan-1-amine
CID 80567020
N-(2,3-dihydro-1H-indol-3-ylmethyl)heptan-2-amine
CID 80566537
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1-ethylcyclobutan-1-amine
CID 113488821
2-(2,3-dihydro-1H-indol-3-yl)-N-pentylacetamide
CID 80573792
3-[2-(2,3-dihydro-1H-indol-3-yl)ethylamino]propane-1-sulfonic acid
CID 89053468
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]octanamide
CID 43125233
(3R)-3-ethyl-2,3-dihydro-1H-indole
CID 92797412
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-2-propylpentanamide
CID 82985554
2-(2,3-dihydro-1H-indol-3-yl)-N-octylacetamide
CID 115567924
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]formamide
CID 89199878
N-[3-(2,3-dihydro-1H-indol-3-yl)propyl]cyclobutanamine
CID 115105527

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane?
The IUPAC name of N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane (CID 70573589) is N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane.
What is the SMILES notation for N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane?
The canonical SMILES for N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane is CCC(C)Cl.CCCCC1CNc2ccccc21.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane?
The InChIKey is RMJWGSMMCDATCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.C8H19N.C4H9Cl/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12;1-3-5-7-9-8-6-4-2;1-3-4(2)5/h4-5,7-8,10,13H,2-3,6,9H2,1H3;9H,3-8H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane?
N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane has a molecular weight of 397.09 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;3-butyl-2,3-dihydro-1H-indole;2-chlorobutane is sourced from PubChem (CID 70573589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).