(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine

C21H41N — CID 70930890

IUPAC(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine
SMILESCCC1(C[C@H](C)C(C)N)C(C)C(C)C1CC1C(C)C(C)C1C
InChIInChI=1S/C21H41N/c1-9-21(11-12(2)18(8)22)17(7)16(6)20(21)10-19-14(4)13(3)15(19)5/h12-20H,9-11,22H2,1-8H3/t12-,13?,14?,15?,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyLHJDPCDPOVTMQT-ZHSZZOMZSA-N
MW307.57 g/mol
LogP5.59
Rot. Bonds6

About (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine

(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine (PubChem CID 70930890) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine
PubChem CID70930890
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC Name(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine
SMILESCCC1(C[C@H](C)C(C)N)C(C)C(C)C1CC1C(C)C(C)C1C
InChIInChI=1S/C21H41N/c1-9-21(11-12(2)18(8)22)17(7)16(6)20(21)10-19-14(4)13(3)15(19)5/h12-20H,9-11,22H2,1-8H3/t12-,13?,14?,15?,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyLHJDPCDPOVTMQT-ZHSZZOMZSA-N
XLogP5.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine?
The IUPAC name of (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine (CID 70930890) is (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine.
What is the SMILES notation for (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine?
The canonical SMILES for (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine is CCC1(C[C@H](C)C(C)N)C(C)C(C)C1CC1C(C)C(C)C1C.
What is the InChIKey of (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine?
The InChIKey is LHJDPCDPOVTMQT-ZHSZZOMZSA-N. The full InChI is InChI=1S/C21H41N/c1-9-21(11-12(2)18(8)22)17(7)16(6)20(21)10-19-14(4)13(3)15(19)5/h12-20H,9-11,22H2,1-8H3/t12-,13?,14?,15?,16?,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine?
(3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine has a molecular weight of 307.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-ethyl-2,3-dimethyl-4-[(2,3,4-trimethylcyclobutyl)methyl]cyclobutyl]-3-methylbutan-2-amine is sourced from PubChem (CID 70930890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).