N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine

C35H71NO2 — CID 150095163

IUPACN-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine
SMILESCCCCCCCCCCC(CCCNC1CCCCC1)(C(CCCCCCC)C(C)C)C(C)(OC)OC
InChIInChI=1S/C35H71NO2/c1-8-10-12-14-15-16-18-23-28-35(34(5,37-6)38-7,29-24-30-36-32-25-20-19-21-26-32)33(31(3)4)27-22-17-13-11-9-2/h31-33,36H,8-30H2,1-7H3
InChIKeyDUBGHGGGKZSMJZ-UHFFFAOYSA-N
MW537.96 g/mol
LogP10.85
Rot. Bonds25

About N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine

N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine (PubChem CID 150095163) has the molecular formula C35H71NO2 and a molecular weight of 537.96 g/mol. Its IUPAC name is N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine.

Molecular Properties

Compound NameN-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine
PubChem CID150095163
Molecular FormulaC35H71NO2
Molecular Weight537.96 g/mol
Exact Mass537.55
IUPAC NameN-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine
SMILESCCCCCCCCCCC(CCCNC1CCCCC1)(C(CCCCCCC)C(C)C)C(C)(OC)OC
InChIInChI=1S/C35H71NO2/c1-8-10-12-14-15-16-18-23-28-35(34(5,37-6)38-7,29-24-30-36-32-25-20-19-21-26-32)33(31(3)4)27-22-17-13-11-9-2/h31-33,36H,8-30H2,1-7H3
InChIKeyDUBGHGGGKZSMJZ-UHFFFAOYSA-N
XLogP10.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibutyl-4-octyl-4-(trimethoxymethyl)heptane-1,7-diamine
CID 149634293
N-[4-(1,1-dimethoxyethyl)dodecyl]cyclohexanamine
CID 149762411
N-butyl-4-(1,1-dimethoxyethyl)-4-undecan-4-yltridecan-1-amine
CID 149866626
N-propyl-4-(trimethoxymethyl)dodecan-1-amine
CID 150052218
N-[3-(1,1-diethoxyethyl)undecyl]cyclohexanamine
CID 150064364
N-decyl-4-(trimethoxymethyl)dodecan-1-amine
CID 150160600
2-[3-(Trimethoxymethyl)undecyl]piperidine
CID 150344877
N-[2-(1,1-diethoxyethyl)decyl]cyclohexanamine
CID 150346184
N'-[4-(1,1-dimethoxyethyl)dodecyl]hexane-1,6-diamine
CID 150347426
N-[3-(1,1-diethoxyethyl)-3-undecan-4-yltridecyl]cyclohexanamine
CID 150425232
N-ethyl-4-(trimethoxymethyl)dodecan-1-amine
CID 150436148
N-[2-(trimethoxymethyl)decyl]cyclohexanamine
CID 150516092

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine?
The IUPAC name of N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine (CID 150095163) is N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine.
What is the SMILES notation for N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine?
The canonical SMILES for N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine is CCCCCCCCCCC(CCCNC1CCCCC1)(C(CCCCCCC)C(C)C)C(C)(OC)OC.
What is the InChIKey of N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine?
The InChIKey is DUBGHGGGKZSMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71NO2/c1-8-10-12-14-15-16-18-23-28-35(34(5,37-6)38-7,29-24-30-36-32-25-20-19-21-26-32)33(31(3)4)27-22-17-13-11-9-2/h31-33,36H,8-30H2,1-7H3.
What are the key properties of N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine?
N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine has a molecular weight of 537.96 g/mol, XLogP of 10.85, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dimethoxyethyl)-4-(2-methyldecan-3-yl)tetradecyl]cyclohexanamine is sourced from PubChem (CID 150095163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).